1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

C24H29N5O2 — CID 51936759

IUPAC1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCCCC1=O)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H29N5O2/c30-22-10-5-2-6-14-29(22)15-7-13-25-24(31)28-23(18-8-3-1-4-9-18)19-11-12-20-21(16-19)27-17-26-20/h1,3-4,8-9,11-12,16-17,23H,2,5-7,10,13-15H2,(H,26,27)(H2,25,28,31)/t23-/m1/s1
InChIKeySGWOGAKEZGDSOT-HSZRJFAPSA-N
MW419.53 g/mol
LogP3.74
Rot. Bonds7

About 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea

1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (PubChem CID 51936759) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
PubChem CID51936759
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
SMILESO=C(NCCCN1CCCCCC1=O)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H29N5O2/c30-22-10-5-2-6-14-29(22)15-7-13-25-24(31)28-23(18-8-3-1-4-9-18)19-11-12-20-21(16-19)27-17-26-20/h1,3-4,8-9,11-12,16-17,23H,2,5-7,10,13-15H2,(H,26,27)(H2,25,28,31)/t23-/m1/s1
InChIKeySGWOGAKEZGDSOT-HSZRJFAPSA-N
XLogP3.74
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The IUPAC name of 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea (CID 51936759) is 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea.
What is the SMILES notation for 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The canonical SMILES for 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is O=C(NCCCN1CCCCCC1=O)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
The InChIKey is SGWOGAKEZGDSOT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-22-10-5-2-6-14-29(22)15-7-13-25-24(31)28-23(18-8-3-1-4-9-18)19-11-12-20-21(16-19)27-17-26-20/h1,3-4,8-9,11-12,16-17,23H,2,5-7,10,13-15H2,(H,26,27)(H2,25,28,31)/t23-/m1/s1.
What are the key properties of 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea?
1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea has a molecular weight of 419.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea is sourced from PubChem (CID 51936759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).