N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide

C20H22N4O3 — CID 52506294

IUPACN-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1OCC(=O)NC
InChIInChI=1S/C20H22N4O3/c1-3-15(14-6-4-5-7-18(14)27-11-19(25)21-2)24-20(26)13-8-9-16-17(10-13)23-12-22-16/h4-10,12,15H,3,11H2,1-2H3,(H,21,25)(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyCJUCZGDJYXHUIE-HNNXBMFYSA-N
MW366.42 g/mol
LogP2.57
Rot. Bonds7

About N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide

N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 52506294) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide
PubChem CID52506294
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1OCC(=O)NC
InChIInChI=1S/C20H22N4O3/c1-3-15(14-6-4-5-7-18(14)27-11-19(25)21-2)24-20(26)13-8-9-16-17(10-13)23-12-22-16/h4-10,12,15H,3,11H2,1-2H3,(H,21,25)(H,22,23)(H,24,26)/t15-/m0/s1
InChIKeyCJUCZGDJYXHUIE-HNNXBMFYSA-N
XLogP2.57
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541140
5-cyclopropyl-N-[(1R)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-1H-pyrazole-3-carboxamide
CID 52511609
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541335
N-(6-methylheptan-2-yl)-3H-benzimidazole-5-carboxamide
CID 47105831
3,4-dichloro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide
CID 60534577
N-hex-5-yn-3-yl-3H-benzimidazole-5-carboxamide
CID 115664865
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
N-(1-hydroxy-4-methylpentan-3-yl)-3H-benzimidazole-5-carboxamide
CID 103852402
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-ethoxy-4-methoxybenzamide
CID 55901936

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide (CID 52506294) is N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide is CC[C@H](NC(=O)c1ccc2nc[nH]c2c1)c1ccccc1OCC(=O)NC.
What is the InChIKey of N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is CJUCZGDJYXHUIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-15(14-6-4-5-7-18(14)27-11-19(25)21-2)24-20(26)13-8-9-16-17(10-13)23-12-22-16/h4-10,12,15H,3,11H2,1-2H3,(H,21,25)(H,22,23)(H,24,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide?
N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[2-(methylamino)-2-oxoethoxy]phenyl]propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 52506294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).