ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate

C17H22N4O3 — CID 55683728

IUPACethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)19-7-6-16(22)20-11-14-4-3-5-15(10-14)12-21-9-8-18-13-21/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyDUFPCQPNWQFGED-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.68
Rot. Bonds8

About ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate

ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 55683728) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID55683728
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Nameethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCCOC(=O)NCCC(=O)NCc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C17H22N4O3/c1-2-24-17(23)19-7-6-16(22)20-11-14-4-3-5-15(10-14)12-21-9-8-18-13-21/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,19,23)(H,20,22)
InChIKeyDUFPCQPNWQFGED-UHFFFAOYSA-N
XLogP1.68
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]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

ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163901
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 55636481
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
CID 55924073
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
ethyl 3-[3-(imidazol-1-ylmethyl)phenyl]prop-2-enoate
CID 54081431
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55852556
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
2,4-difluoro-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55601134

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate (CID 55683728) is ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate is CCOC(=O)NCCC(=O)NCc1cccc(Cn2ccnc2)c1.
What is the InChIKey of ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is DUFPCQPNWQFGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-24-17(23)19-7-6-16(22)20-11-14-4-3-5-15(10-14)12-21-9-8-18-13-21/h3-5,8-10,13H,2,6-7,11-12H2,1H3,(H,19,23)(H,20,22).
What are the key properties of ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate?
ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 330.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 55683728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).