tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate

C19H26N4O3 — CID 39977884

IUPACtert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-16-7-5-15(6-8-16)13-17(24)21-9-4-11-23-12-10-20-14-23/h5-8,10,12,14H,4,9,11,13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPPSUHSRHZPIXBZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate (PubChem CID 39977884) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
PubChem CID39977884
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-16-7-5-15(6-8-16)13-17(24)21-9-4-11-23-12-10-20-14-23/h5-8,10,12,14H,4,9,11,13H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyPPSUHSRHZPIXBZ-UHFFFAOYSA-N
XLogP2.98
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.98
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-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]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

tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
CID 56827057
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
CID 71848258
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
N-(3-imidazol-1-ylpropyl)-2-pyridin-2-ylacetamide
CID 110468194
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
3-(3-amino-4-methoxyphenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 82152650
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate (CID 39977884) is tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CC(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate?
The InChIKey is PPSUHSRHZPIXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)26-18(25)22-16-7-5-15(6-8-16)13-17(24)21-9-4-11-23-12-10-20-14-23/h5-8,10,12,14H,4,9,11,13H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 39977884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).