tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate

C16H28N4O3 — CID 86738847

IUPACtert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cnc[nH]1)C(=O)CCCCCN
InChIInChI=1S/C16H28N4O3/c1-16(2,3)23-15(22)20(10-8-13-11-18-12-19-13)14(21)7-5-4-6-9-17/h11-12H,4-10,17H2,1-3H3,(H,18,19)
InChIKeyYZWJWWWMPLKJJU-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.23
Rot. Bonds8

About tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate

tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate (PubChem CID 86738847) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate
PubChem CID86738847
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cnc[nH]1)C(=O)CCCCCN
InChIInChI=1S/C16H28N4O3/c1-16(2,3)23-15(22)20(10-8-13-11-18-12-19-13)14(21)7-5-4-6-9-17/h11-12H,4-10,17H2,1-3H3,(H,18,19)
InChIKeyYZWJWWWMPLKJJU-UHFFFAOYSA-N
XLogP2.23
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
tert-butyl N-tert-butyl-N-[2-[2-(1H-imidazol-5-yl)ethylamino]ethyl]carbamate
CID 107445762
4-(1H-imidazol-5-yl)butan-1-amine
CID 13499360
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 139763973
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
ethyl 4-(1H-imidazol-5-yl)-2-oxobutanoate
CID 70557338
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
3-[(3-amino-3-oxopropyl)-[2-(1H-imidazol-5-yl)ethyl]amino]propanamide
CID 118011725
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
1-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]urea
CID 45120901
N-[(2S)-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]undecanamide
CID 46879375

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate (CID 86738847) is tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cnc[nH]1)C(=O)CCCCCN.
What is the InChIKey of tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The InChIKey is YZWJWWWMPLKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-16(2,3)23-15(22)20(10-8-13-11-18-12-19-13)14(21)7-5-4-6-9-17/h11-12H,4-10,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate has a molecular weight of 324.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 86738847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).