N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide

C23H31N5O4 — CID 42747675

IUPACN-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C
InChIInChI=1S/C23H31N5O4/c1-6-27(7-2)13-12-24-23(30)19-15-18(10-11-20(19)26(4)5)25-22(29)17-9-8-16(3)21(14-17)28(31)32/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyNYTCRFQEQKRQTQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.29
Rot. Bonds10

About N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide

N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 42747675) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID42747675
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC NameN-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C
InChIInChI=1S/C23H31N5O4/c1-6-27(7-2)13-12-24-23(30)19-15-18(10-11-20(19)26(4)5)25-22(29)17-9-8-16(3)21(14-17)28(31)32/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyNYTCRFQEQKRQTQ-UHFFFAOYSA-N
XLogP3.29
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3,4-dichloro-N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]benzamide
CID 42747665
N-[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 3948039
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(dimethylamino)benzamide
CID 3391950
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4692897
2-(dimethylamino)-N-(3-methoxypropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 3938181
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
5-[(4-chlorobenzoyl)amino]-2-(dimethylamino)-N-propylbenzamide
CID 3943330
N-[2-(diethylamino)ethyl]-2-(dimethylamino)-5-(3-phenylpropanoylamino)benzamide
CID 42747663

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide (CID 42747675) is N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide is CCN(CC)CCNC(=O)c1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1N(C)C.
What is the InChIKey of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NYTCRFQEQKRQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-6-27(7-2)13-12-24-23(30)19-15-18(10-11-20(19)26(4)5)25-22(29)17-9-8-16(3)21(14-17)28(31)32/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,24,30)(H,25,29).
What are the key properties of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 441.53 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-(dimethylamino)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42747675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).