1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea

C17H31N5O — CID 122560379

IUPAC1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea
SMILESCCCn1ccnc1CNC(=O)N(C)CCN1CCCCCC1
InChIInChI=1S/C17H31N5O/c1-3-9-22-12-8-18-16(22)15-19-17(23)20(2)13-14-21-10-6-4-5-7-11-21/h8,12H,3-7,9-11,13-15H2,1-2H3,(H,19,23)
InChIKeyGUEWAGCECRESIC-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.31
Rot. Bonds7

About 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea

1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea (PubChem CID 122560379) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea
PubChem CID122560379
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea
SMILESCCCn1ccnc1CNC(=O)N(C)CCN1CCCCCC1
InChIInChI=1S/C17H31N5O/c1-3-9-22-12-8-18-16(22)15-19-17(23)20(2)13-14-21-10-6-4-5-7-11-21/h8,12H,3-7,9-11,13-15H2,1-2H3,(H,19,23)
InChIKeyGUEWAGCECRESIC-UHFFFAOYSA-N
XLogP2.31
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea 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

2-(azocan-1-yl)-N-[(1-propylimidazol-2-yl)methyl]acetamide
CID 122558206
1-(cyclobutanecarbonyl)-N-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 72857945
cis-(1S,3R)-3-hydroxy-N-[(1-propylimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 91788745
N-[2-(2-ethylimidazol-1-yl)ethyl]-2-pyrrolidin-1-ylacetamide
CID 91793772
2-methyl-3-morpholin-4-yl-N-[(1-propylimidazol-2-yl)methyl]propanamide
CID 122570107
N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 166249976
(2S)-N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(2-methylimidazol-1-yl)propanamide
CID 126432376
(3R)-1-(furan-2-ylmethyl)-N-[(1-propylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 125437302
1-[1-(dimethylamino)cyclohexyl]-2-(1-propylimidazol-2-yl)ethanone
CID 79744387
(2R)-2-(4-methylpyrazol-1-yl)-N-[(1-propylimidazol-2-yl)methyl]propanamide
CID 125444459
4-(dimethylamino)-1-(1-propylimidazol-2-yl)butan-2-one
CID 115345722
2-methyl-2-[[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]amino]butanoic acid
CID 79800918

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea (CID 122560379) is 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea is CCCn1ccnc1CNC(=O)N(C)CCN1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea?
The InChIKey is GUEWAGCECRESIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-3-9-22-12-8-18-16(22)15-19-17(23)20(2)13-14-21-10-6-4-5-7-11-21/h8,12H,3-7,9-11,13-15H2,1-2H3,(H,19,23).
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea?
1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea has a molecular weight of 321.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-1-methyl-3-[(1-propylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 122560379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).