4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide

C24H22N4O3 — CID 25388420

IUPAC4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O3/c1-16-12-13-18(14-22(16)28(30)31)24(29)26-20(17-8-4-3-5-9-17)15-23-25-19-10-6-7-11-21(19)27(23)2/h3-14,20H,15H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyKIVPFUYIEJXNKJ-HXUWFJFHSA-N
MW414.47 g/mol
LogP4.50
Rot. Bonds6

About 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide

4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide (PubChem CID 25388420) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
PubChem CID25388420
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O3/c1-16-12-13-18(14-22(16)28(30)31)24(29)26-20(17-8-4-3-5-9-17)15-23-25-19-10-6-7-11-21(19)27(23)2/h3-14,20H,15H2,1-2H3,(H,26,29)/t20-/m1/s1
InChIKeyKIVPFUYIEJXNKJ-HXUWFJFHSA-N
XLogP4.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 41171401
3,5-dimethyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933546
4-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-2-nitrobenzamide
CID 42933537
3,4-dimethoxy-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]benzamide
CID 42933551
2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
CID 42933542
1-methyl-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-6-oxopyridazine-3-carboxamide
CID 42933561
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 5176976
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
CID 96522392
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
4-methyl-3-nitro-N-(2-phenylpropylideneamino)benzamide
CID 4992435

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide (CID 25388420) is 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide is Cc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide?
The InChIKey is KIVPFUYIEJXNKJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16-12-13-18(14-22(16)28(30)31)24(29)26-20(17-8-4-3-5-9-17)15-23-25-19-10-6-7-11-21(19)27(23)2/h3-14,20H,15H2,1-2H3,(H,26,29)/t20-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide?
4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide has a molecular weight of 414.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 25388420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).