1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea

C26H30N4O — CID 60546666

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N4O/c31-26(29-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)28-20-21-15-16-24(27-19-21)30-17-9-1-2-10-18-30/h3-8,11-16,19,25H,1-2,9-10,17-18,20H2,(H2,28,29,31)
InChIKeyOPBJCSWZJLJOAU-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.05
Rot. Bonds6

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea (PubChem CID 60546666) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
PubChem CID60546666
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
SMILESO=C(NCc1ccc(N2CCCCCC2)nc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30N4O/c31-26(29-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)28-20-21-15-16-24(27-19-21)30-17-9-1-2-10-18-30/h3-8,11-16,19,25H,1-2,9-10,17-18,20H2,(H2,28,29,31)
InChIKeyOPBJCSWZJLJOAU-UHFFFAOYSA-N
XLogP5.05
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
2-amino-2-phenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 119399543
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119846505
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111504542
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(2-oxopiperidin-1-yl)-2-phenylacetamide
CID 56514621
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94196829
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
2-(2-fluorophenyl)sulfanyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745356
1-(2-ethyl-1-phenylbutyl)-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 42962719
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084
1-[(2S)-1-pyrazol-1-ylpropan-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94029232

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea (CID 60546666) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea is O=C(NCc1ccc(N2CCCCCC2)nc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea?
The InChIKey is OPBJCSWZJLJOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c31-26(29-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23)28-20-21-15-16-24(27-19-21)30-17-9-1-2-10-18-30/h3-8,11-16,19,25H,1-2,9-10,17-18,20H2,(H2,28,29,31).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea has a molecular weight of 414.55 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea is sourced from PubChem (CID 60546666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).