[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone

C26H32N6O4 — CID 155631253

IUPAC[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(C(=O)c2ccc(N(C)C)cc2)ccn1
InChIInChI=1S/C26H32N6O4/c1-29(2)13-14-31(5)22-17-24(36-6)21(16-23(22)32(34)35)28-25-15-19(11-12-27-25)26(33)18-7-9-20(10-8-18)30(3)4/h7-12,15-17H,13-14H2,1-6H3,(H,27,28)
InChIKeyZOXJWXWTACNECS-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.04
Rot. Bonds11

About [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone

[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 155631253) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
PubChem CID155631253
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(C(=O)c2ccc(N(C)C)cc2)ccn1
InChIInChI=1S/C26H32N6O4/c1-29(2)13-14-31(5)22-17-24(36-6)21(16-23(22)32(34)35)28-25-15-19(11-12-27-25)26(33)18-7-9-20(10-8-18)30(3)4/h7-12,15-17H,13-14H2,1-6H3,(H,27,28)
InChIKeyZOXJWXWTACNECS-UHFFFAOYSA-N
XLogP4.04
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[[4-[4-(dimethylamino)benzoyl]-2-pyridinyl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155045355
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
4-N-[2-(dimethylamino)ethyl]-1-N-[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-pyridinyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 167100524
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 154593281
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-yl]benzene-1,4-diamine
CID 155695758
1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 145449390
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(4-morpholin-4-ylbenzoyl)-2-pyridinyl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 155045345

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone (CID 155631253) is [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1cc(C(=O)c2ccc(N(C)C)cc2)ccn1.
What is the InChIKey of [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is ZOXJWXWTACNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-29(2)13-14-31(5)22-17-24(36-6)21(16-23(22)32(34)35)28-25-15-19(11-12-27-25)26(33)18-7-9-20(10-8-18)30(3)4/h7-12,15-17H,13-14H2,1-6H3,(H,27,28).
What are the key properties of [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone?
[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 492.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 155631253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).