N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

C25H26N4O4 — CID 3948039

IUPACN-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NC(C)c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O4/c1-16-10-11-19(14-23(16)29(32)33)24(30)27-20-12-13-22(28(3)4)21(15-20)25(31)26-17(2)18-8-6-5-7-9-18/h5-15,17H,1-4H3,(H,26,31)(H,27,30)
InChIKeyGEKPTDNIUOSXBP-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.71
Rot. Bonds7

About N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide

N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 3948039) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID3948039
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NC(C)c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H26N4O4/c1-16-10-11-19(14-23(16)29(32)33)24(30)27-20-12-13-22(28(3)4)21(15-20)25(31)26-17(2)18-8-6-5-7-9-18/h5-15,17H,1-4H3,(H,26,31)(H,27,30)
InChIKeyGEKPTDNIUOSXBP-UHFFFAOYSA-N
XLogP4.71
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 42747549
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide
CID 42747675
5-[(3,5-dimethoxybenzoyl)amino]-2-(dimethylamino)-N-(1-phenylethyl)benzamide
CID 42747404
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
2-(dimethylamino)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(1-phenylethyl)benzamide
CID 42755956
2-(dimethylamino)-5-[(3-methylphenyl)carbamoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 7230440
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 40820702
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide (CID 3948039) is N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NC(C)c3ccccc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is GEKPTDNIUOSXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-16-10-11-19(14-23(16)29(32)33)24(30)27-20-12-13-22(28(3)4)21(15-20)25(31)26-17(2)18-8-6-5-7-9-18/h5-15,17H,1-4H3,(H,26,31)(H,27,30).
What are the key properties of N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide?
N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 446.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).