N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide

C28H47Cl2N3O5 — CID 73389480

IUPACN,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide
SMILESC[C@H]1[C@@H](CCCN2CCN(CC(=O)N(CCCl)CCCl)CC2)O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]1C42OO3
InChIInChI=1S/C28H47Cl2N3O5/c1-20-6-7-23-21(2)24(35-26-28(23)22(20)8-9-27(3,36-26)37-38-28)5-4-12-31-15-17-32(18-16-31)19-25(34)33(13-10-29)14-11-30/h20-24,26H,4-19H2,1-3H3/t20-,21-,22?,23+,24-,26-,27?,28?/m1/s1
InChIKeyAWVHRKAISLFLQI-UTICQHMJSA-N
MW576.61 g/mol
LogP3.94
Rot. Bonds10

About N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide

N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide (PubChem CID 73389480) has the molecular formula C28H47Cl2N3O5 and a molecular weight of 576.61 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide
PubChem CID73389480
Molecular FormulaC28H47Cl2N3O5
Molecular Weight576.61 g/mol
Exact Mass575.29
IUPAC NameN,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide
SMILESC[C@H]1[C@@H](CCCN2CCN(CC(=O)N(CCCl)CCCl)CC2)O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]1C42OO3
InChIInChI=1S/C28H47Cl2N3O5/c1-20-6-7-23-21(2)24(35-26-28(23)22(20)8-9-27(3,36-26)37-38-28)5-4-12-31-15-17-32(18-16-31)19-25(34)33(13-10-29)14-11-30/h20-24,26H,4-19H2,1-3H3/t20-,21-,22?,23+,24-,26-,27?,28?/m1/s1
InChIKeyAWVHRKAISLFLQI-UTICQHMJSA-N
XLogP3.94
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

1-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperidine
CID 101173248
4-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanoic acid
CID 73349718
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylsulfinyl]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73355968
(1S,5R,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10448944
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propanoic acid
CID 90667937
(2S)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-2-ol
CID 10830002
(1R,4R,5R,8R,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 124769751
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 11358077
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
CID 11442990
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-yl]propan-1-ol
CID 59274586

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide?
The IUPAC name of N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide (CID 73389480) is N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide is C[C@H]1[C@@H](CCCN2CCN(CC(=O)N(CCCl)CCCl)CC2)O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]1C42OO3.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide?
The InChIKey is AWVHRKAISLFLQI-UTICQHMJSA-N. The full InChI is InChI=1S/C28H47Cl2N3O5/c1-20-6-7-23-21(2)24(35-26-28(23)22(20)8-9-27(3,36-26)37-38-28)5-4-12-31-15-17-32(18-16-31)19-25(34)33(13-10-29)14-11-30/h20-24,26H,4-19H2,1-3H3/t20-,21-,22?,23+,24-,26-,27?,28?/m1/s1.
What are the key properties of N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide?
N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide has a molecular weight of 576.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-[4-[3-[(5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 73389480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).