N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide

C17H19N3O4 — CID 25175299

IUPACN-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H19N3O4/c1-11(2)18-15-8-7-12(9-16(15)20(22)23)17(21)19-13-5-4-6-14(10-13)24-3/h4-11,18H,1-3H3,(H,19,21)
InChIKeyRMFCRRKPCHWVRO-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.68
Rot. Bonds6

About N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide

N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide (PubChem CID 25175299) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide
PubChem CID25175299
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H19N3O4/c1-11(2)18-15-8-7-12(9-16(15)20(22)23)17(21)19-13-5-4-6-14(10-13)24-3/h4-11,18H,1-3H3,(H,19,21)
InChIKeyRMFCRRKPCHWVRO-UHFFFAOYSA-N
XLogP3.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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CID 68867
N-(4-methoxy-2-nitrophenyl)benzamide
CID 274249
Benzamide, N-(2-(diethylamino)ethyl)-4-(dimethylamino)-2-methoxy-5-nitro-, monohydrochloride
CID 2829605
N-(2,5-Dimethoxyphenyl)-4-nitrobenzamide
CID 532160
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 16194189
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 726887
N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
CID 829367
3-[(3-Methoxyphenyl)amino]-1-(3-nitrophenyl)-1-propanone
CID 877418
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
4-methoxy-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960624
4-(4-Methoxyanilino)-3-nitrobenzamide
CID 4883496
4-Dimethylamino-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-5-nitro-benzamide
CID 2861891

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide?
The IUPAC name of N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide (CID 25175299) is N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide is COc1cccc(NC(=O)c2ccc(NC(C)C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide?
The InChIKey is RMFCRRKPCHWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11(2)18-15-8-7-12(9-16(15)20(22)23)17(21)19-13-5-4-6-14(10-13)24-3/h4-11,18H,1-3H3,(H,19,21).
What are the key properties of N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide?
N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide has a molecular weight of 329.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-nitro-4-(propan-2-ylamino)benzamide is sourced from PubChem (CID 25175299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).