1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea

C21H26N4O2 — CID 34708595

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O2/c1-15(8-9-16-10-12-17(26)13-11-16)23-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,10-13,15,26H,4,7-9,14H2,1H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1
InChIKeyLRGOCZZVRBCUQZ-HNNXBMFYSA-N
MW366.46 g/mol
LogP3.52
Rot. Bonds8

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea (PubChem CID 34708595) has the molecular formula C21H26N4O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
PubChem CID34708595
Molecular FormulaC21H26N4O2
Molecular Weight366.46 g/mol
Exact Mass366.21
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea
SMILESC[C@@H](CCc1ccc(O)cc1)NC(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O2/c1-15(8-9-16-10-12-17(26)13-11-16)23-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,10-13,15,26H,4,7-9,14H2,1H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1
InChIKeyLRGOCZZVRBCUQZ-HNNXBMFYSA-N
XLogP3.52
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
3-amino-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylbutanamide;dihydrochloride
CID 120502679
4-amino-N-[3-(1H-benzimidazol-2-yl)propyl]pentanamide
CID 120564390
N-[3-(1H-benzimidazol-2-yl)propyl]-3-methylbutan-1-amine
CID 83961836
1-amino-N-[3-(1H-benzimidazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119838245
1-[3-(4-hydroxyphenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111428407
N-[3-(1H-benzimidazol-2-yl)propyl]-3-phenylbutanamide
CID 134032843
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 24612830
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 24612843
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
4-(1H-benzimidazol-2-yl)-N-(6-methylheptan-2-yl)butanamide
CID 46411057
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea (CID 34708595) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea is C[C@@H](CCc1ccc(O)cc1)NC(=O)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?
The InChIKey is LRGOCZZVRBCUQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15(8-9-16-10-12-17(26)13-11-16)23-21(27)22-14-4-7-20-24-18-5-2-3-6-19(18)25-20/h2-3,5-6,10-13,15,26H,4,7-9,14H2,1H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea has a molecular weight of 366.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]urea is sourced from PubChem (CID 34708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).