tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate

C19H38N6O3 — CID 111886269

IUPACtert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H38N6O3/c1-6-20-17(21-8-7-9-23-18(27)28-19(3,4)5)22-10-11-24-12-14-25(15-13-24)16(2)26/h6-15H2,1-5H3,(H,23,27)(H2,20,21,22)
InChIKeyAHMNQUNXIYCPJR-UHFFFAOYSA-N
MW398.55 g/mol
LogP0.62
Rot. Bonds8

About tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate (PubChem CID 111886269) has the molecular formula C19H38N6O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
PubChem CID111886269
Molecular FormulaC19H38N6O3
Molecular Weight398.55 g/mol
Exact Mass398.30
IUPAC Nametert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H38N6O3/c1-6-20-17(21-8-7-9-23-18(27)28-19(3,4)5)22-10-11-24-12-14-25(15-13-24)16(2)26/h6-15H2,1-5H3,(H,23,27)(H2,20,21,22)
InChIKeyAHMNQUNXIYCPJR-UHFFFAOYSA-N
XLogP0.62
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
CID 111366229
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884855
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111390640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate (CID 111886269) is tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate?
The InChIKey is AHMNQUNXIYCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O3/c1-6-20-17(21-8-7-9-23-18(27)28-19(3,4)5)22-10-11-24-12-14-25(15-13-24)16(2)26/h6-15H2,1-5H3,(H,23,27)(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate has a molecular weight of 398.55 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111886269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).