1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate

C22H36ClN3O5 — CID 67925598

IUPAC1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(CC(O)c1cccc(Cl)c1)C(C)OC(=O)NCCCC
InChIInChI=1S/C22H36ClN3O5/c1-5-7-12-24-21(28)30-16(3)26(17(4)31-22(29)25-13-8-6-2)15-20(27)18-10-9-11-19(23)14-18/h9-11,14,16-17,20,27H,5-8,12-13,15H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKHKZWWRNCJFWNP-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.42
Rot. Bonds13

About 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate

1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate (PubChem CID 67925598) has the molecular formula C22H36ClN3O5 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate.

Molecular Properties

Compound Name1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
PubChem CID67925598
Molecular FormulaC22H36ClN3O5
Molecular Weight458.00 g/mol
Exact Mass457.23
IUPAC Name1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)N(CC(O)c1cccc(Cl)c1)C(C)OC(=O)NCCCC
InChIInChI=1S/C22H36ClN3O5/c1-5-7-12-24-21(28)30-16(3)26(17(4)31-22(29)25-13-8-6-2)15-20(27)18-10-9-11-19(23)14-18/h9-11,14,16-17,20,27H,5-8,12-13,15H2,1-4H3,(H,24,28)(H,25,29)
InChIKeyKHKZWWRNCJFWNP-UHFFFAOYSA-N
XLogP4.42
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[N-[1-(butylcarbamoyloxy)ethyl]-3-methylanilino]ethyl N-butylcarbamate
CID 23342619
methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647175
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-[1-(butylcarbamoyloxy)ethyl-[2-(1,3-dioxoisoindol-2-yl)-2-pyridin-4-ylethyl]amino]ethyl N-butylcarbamate
CID 67925548
N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
CID 112511723
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
N-butyl-1-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 95158904
[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
CID 95626444
methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
CID 111487699
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468

Frequently Asked Questions

What is the IUPAC name of 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate?
The IUPAC name of 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate (CID 67925598) is 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate.
What is the SMILES notation for 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate?
The canonical SMILES for 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate is CCCCNC(=O)OC(C)N(CC(O)c1cccc(Cl)c1)C(C)OC(=O)NCCCC.
What is the InChIKey of 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate?
The InChIKey is KHKZWWRNCJFWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3O5/c1-5-7-12-24-21(28)30-16(3)26(17(4)31-22(29)25-13-8-6-2)15-20(27)18-10-9-11-19(23)14-18/h9-11,14,16-17,20,27H,5-8,12-13,15H2,1-4H3,(H,24,28)(H,25,29).
What are the key properties of 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate?
1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate has a molecular weight of 458.00 g/mol, XLogP of 4.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(butylcarbamoyloxy)ethyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl N-butylcarbamate is sourced from PubChem (CID 67925598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).