[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone

C24H26N4O3 — CID 70511000

IUPAC[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(Nc2nccc(CCCN(C)C)c2[N+](=O)[O-])c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H26N4O3/c1-17-11-12-21(20(16-17)23(29)19-8-5-4-6-9-19)26-24-22(28(30)31)18(13-14-25-24)10-7-15-27(2)3/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,25,26)
InChIKeyBRJBJDPGNLGWGA-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.77
Rot. Bonds9

About [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone

[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone (PubChem CID 70511000) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone
PubChem CID70511000
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone
SMILESCc1ccc(Nc2nccc(CCCN(C)C)c2[N+](=O)[O-])c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H26N4O3/c1-17-11-12-21(20(16-17)23(29)19-8-5-4-6-9-19)26-24-22(28(30)31)18(13-14-25-24)10-7-15-27(2)3/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,25,26)
InChIKeyBRJBJDPGNLGWGA-UHFFFAOYSA-N
XLogP4.77
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
[2-(cyclopropylmethylamino)-5-methylphenyl]-phenylmethanone
CID 163846803
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
3-(3-methoxy-2-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865199
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
N-[2-[(2-benzoyl-4-methylphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 2313037
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone?
The IUPAC name of [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone (CID 70511000) is [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone?
The canonical SMILES for [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone is Cc1ccc(Nc2nccc(CCCN(C)C)c2[N+](=O)[O-])c(C(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone?
The InChIKey is BRJBJDPGNLGWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-11-12-21(20(16-17)23(29)19-8-5-4-6-9-19)26-24-22(28(30)31)18(13-14-25-24)10-7-15-27(2)3/h4-6,8-9,11-14,16H,7,10,15H2,1-3H3,(H,25,26).
What are the key properties of [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone?
[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone has a molecular weight of 418.50 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone is sourced from PubChem (CID 70511000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).