N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide

C24H21N5O4 — CID 56519413

IUPACN-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCn1c(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H21N5O4/c1-28-20-13-6-5-12-19(20)26-23(28)22(16-8-3-2-4-9-16)27-21(30)15-25-24(31)17-10-7-11-18(14-17)29(32)33/h2-14,22H,15H2,1H3,(H,25,31)(H,27,30)
InChIKeyVRFKUUCXFVDYPT-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.12
Rot. Bonds7

About N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 56519413) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID56519413
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC NameN-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCn1c(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C24H21N5O4/c1-28-20-13-6-5-12-19(20)26-23(28)22(16-8-3-2-4-9-16)27-21(30)15-25-24(31)17-10-7-11-18(14-17)29(32)33/h2-14,22H,15H2,1H3,(H,25,31)(H,27,30)
InChIKeyVRFKUUCXFVDYPT-UHFFFAOYSA-N
XLogP3.12
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 52909030
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55394717
3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 40728196
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
7-amino-N-[(1-methylbenzimidazol-2-yl)-phenylmethyl]heptanamide
CID 119863894
2-cyclopentyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]acetamide
CID 52535851
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
5-(1-methylbenzimidazol-2-yl)-N'-(3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 4731815
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[(R)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94821546

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 56519413) is N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide is Cn1c(C(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)nc2ccccc21.
What is the InChIKey of N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is VRFKUUCXFVDYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-28-20-13-6-5-12-19(20)26-23(28)22(16-8-3-2-4-9-16)27-21(30)15-25-24(31)17-10-7-11-18(14-17)29(32)33/h2-14,22H,15H2,1H3,(H,25,31)(H,27,30).
What are the key properties of N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 443.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1-methylbenzimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 56519413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).