3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate

C14H18N4O2 — CID 10731042

IUPAC3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate
SMILESNc1ccc(CNC(=O)OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8,15H2,(H,16,18)(H,17,19)
InChIKeyYLWSHUHEOAKOBV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.85
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate

3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate (PubChem CID 10731042) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate
PubChem CID10731042
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate
SMILESNc1ccc(CNC(=O)OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H18N4O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8,15H2,(H,16,18)(H,17,19)
InChIKeyYLWSHUHEOAKOBV-UHFFFAOYSA-N
XLogP1.85
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-4-ylmethyl)aniline
CID 12232304
Phenyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10060425
(4-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10474353
(4-Fluoro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10611565
Phenyl-thiocarbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10753897
Benzyl-methyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10802230
butyl N-[2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 9902686
butyl N-[2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 9944729
(4-Chloro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10062176
butyl N-[2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10268393
4-(Trifluoromethyl)phenylcarbamic acid 3-(1H-imidazol-4-yl)propyl ester
CID 10358195
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate (CID 10731042) is 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate is Nc1ccc(CNC(=O)OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate?
The InChIKey is YLWSHUHEOAKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-12-5-3-11(4-6-12)8-17-14(19)20-7-1-2-13-9-16-10-18-13/h3-6,9-10H,1-2,7-8,15H2,(H,16,18)(H,17,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate?
3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate has a molecular weight of 274.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[(4-aminophenyl)methyl]carbamate is sourced from PubChem (CID 10731042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).