3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea

C23H32N4O — CID 86867437

IUPAC3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
SMILESCC(c1ccccn1)N(C)C(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C23H32N4O/c1-19(22-9-5-6-14-24-22)26(2)23(28)25-17-20-10-12-21(13-11-20)18-27-15-7-3-4-8-16-27/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H,25,28)
InChIKeyAVFMBXKDLIPSDD-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.36
Rot. Bonds6

About 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea

3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea (PubChem CID 86867437) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
PubChem CID86867437
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
SMILESCC(c1ccccn1)N(C)C(=O)NCc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C23H32N4O/c1-19(22-9-5-6-14-24-22)26(2)23(28)25-17-20-10-12-21(13-11-20)18-27-15-7-3-4-8-16-27/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H,25,28)
InChIKeyAVFMBXKDLIPSDD-UHFFFAOYSA-N
XLogP4.36
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea with MolForge

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Related Compounds

N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
3-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea
CID 86861279
3-[[(2R)-1-ethylpiperidin-2-yl]methyl]-1-methyl-1-[(1S)-1-pyridin-2-ylethyl]urea
CID 96516588
1-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-[(1S)-1-phenylethyl]urea
CID 31647122
1-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861386
1-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861444
1-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]-1-(1-pyridin-2-ylethyl)urea
CID 86861427
3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
1-[4-(piperidin-1-ylmethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 83962786
1-(2-methoxy-1-pyridin-2-ylethyl)-1-methyl-3-[2-(piperidin-1-ylmethyl)phenyl]urea
CID 72899411
1-methyl-1-[(1R)-1-pyridin-2-ylethyl]-3-[3-(triazol-1-yl)propyl]urea
CID 124616805
N-methyl-2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 111411763

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea?
The IUPAC name of 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea (CID 86867437) is 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea is CC(c1ccccn1)N(C)C(=O)NCc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea?
The InChIKey is AVFMBXKDLIPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-19(22-9-5-6-14-24-22)26(2)23(28)25-17-20-10-12-21(13-11-20)18-27-15-7-3-4-8-16-27/h5-6,9-14,19H,3-4,7-8,15-18H2,1-2H3,(H,25,28).
What are the key properties of 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea?
3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea has a molecular weight of 380.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-1-(1-pyridin-2-ylethyl)urea is sourced from PubChem (CID 86867437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).