N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide

C20H22N4O3 — CID 125445964

IUPACN-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2ccc3nc([C@H](C)O)[nH]c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-12(25)19-23-17-8-7-16(11-18(17)24-19)14-3-5-15(6-4-14)20(27)22-10-9-21-13(2)26/h3-8,11-12,25H,9-10H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t12-/m0/s1
InChIKeyYRVBIGDOQNLSAL-LBPRGKRZSA-N
MW366.42 g/mol
LogP2.15
Rot. Bonds6

About N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide

N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 125445964) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
PubChem CID125445964
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2ccc3nc([C@H](C)O)[nH]c3c2)cc1
InChIInChI=1S/C20H22N4O3/c1-12(25)19-23-17-8-7-16(11-18(17)24-19)14-3-5-15(6-4-14)20(27)22-10-9-21-13(2)26/h3-8,11-12,25H,9-10H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t12-/m0/s1
InChIKeyYRVBIGDOQNLSAL-LBPRGKRZSA-N
XLogP2.15
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]phenyl]propanoic acid
CID 122565007
N-(2-acetamidoethyl)-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110766096
3-[4-[2-[(1R)-1-hydroxyethyl]-3H-benzimidazol-5-yl]phenyl]propanoic acid
CID 125442347
N-(2-acetamidoethyl)-2-(2-propan-2-yl-3H-benzimidazol-5-yl)acetamide
CID 110772843
2-[(1R)-1-hydroxyethyl]-3H-benzimidazole-5-carboxylic acid
CID 832002
N-cycloheptyl-3-[2-[(1R)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide
CID 125159840
[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]-phenylmethanone
CID 66263156
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
3-[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 167851863
N-[(2-propan-2-yl-3H-benzimidazol-5-yl)methyl]benzamide
CID 110785727
3,4-difluoro-N-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]benzamide
CID 131952585
(1S)-1-[6-(5-methyl-1H-pyrazol-3-yl)-1H-benzimidazol-2-yl]ethanol
CID 125448267

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide (CID 125445964) is N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide is CC(=O)NCCNC(=O)c1ccc(-c2ccc3nc([C@H](C)O)[nH]c3c2)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide?
The InChIKey is YRVBIGDOQNLSAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-12(25)19-23-17-8-7-16(11-18(17)24-19)14-3-5-15(6-4-14)20(27)22-10-9-21-13(2)26/h3-8,11-12,25H,9-10H2,1-2H3,(H,21,26)(H,22,27)(H,23,24)/t12-/m0/s1.
What are the key properties of N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide?
N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[2-[(1S)-1-hydroxyethyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 125445964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).