1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea

C22H19N5O3 — CID 51969628

IUPAC1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19N5O3/c28-22(23-16-10-12-17(13-11-16)27(29)30)26-20(14-15-6-2-1-3-7-15)21-24-18-8-4-5-9-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H2,23,26,28)/t20-/m0/s1
InChIKeyACHINYMFUDBUAT-FQEVSTJZSA-N
MW401.43 g/mol
LogP4.58
Rot. Bonds6

About 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea (PubChem CID 51969628) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
PubChem CID51969628
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H19N5O3/c28-22(23-16-10-12-17(13-11-16)27(29)30)26-20(14-15-6-2-1-3-7-15)21-24-18-8-4-5-9-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H2,23,26,28)/t20-/m0/s1
InChIKeyACHINYMFUDBUAT-FQEVSTJZSA-N
XLogP4.58
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
CID 46561428
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea
CID 118715531
1-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(1-ethylpyrazol-4-yl)urea
CID 55769917
N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
CID 133448302
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea (CID 51969628) is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea?
The InChIKey is ACHINYMFUDBUAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N5O3/c28-22(23-16-10-12-17(13-11-16)27(29)30)26-20(14-15-6-2-1-3-7-15)21-24-18-8-4-5-9-19(18)25-21/h1-13,20H,14H2,(H,24,25)(H2,23,26,28)/t20-/m0/s1.
What are the key properties of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea?
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea has a molecular weight of 401.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 51969628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).