4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide

C18H18ClN3O5 — CID 3330979

IUPAC4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C
InChIInChI=1S/C18H18ClN3O5/c1-10(2)17(23)21-14-7-5-12(9-16(14)27-3)20-18(24)11-4-6-13(19)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23)
InChIKeyJDTXWSIPWGAGRU-UHFFFAOYSA-N
MW391.81 g/mol
LogP4.10
Rot. Bonds6

About 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide

4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide (PubChem CID 3330979) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide
PubChem CID3330979
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C
InChIInChI=1S/C18H18ClN3O5/c1-10(2)17(23)21-14-7-5-12(9-16(14)27-3)20-18(24)11-4-6-13(19)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23)
InChIKeyJDTXWSIPWGAGRU-UHFFFAOYSA-N
XLogP4.10
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.10
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

4-chloro-N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitrobenzamide
CID 17111361
4-chloro-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitrobenzamide
CID 155561273
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
N-(5-acetamido-2-methoxyphenyl)-4-chloro-3-nitrobenzamide
CID 26243257
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(3,4-dimethoxyphenyl)-4-methoxy-3-(2-methylpropanoylamino)benzamide
CID 118877995
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
1-(4-chloro-3-nitrophenyl)-3-(2-methoxyphenyl)urea
CID 108866532
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
CID 100803593

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide (CID 3330979) is 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide is COc1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C.
What is the InChIKey of 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide?
The InChIKey is JDTXWSIPWGAGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-10(2)17(23)21-14-7-5-12(9-16(14)27-3)20-18(24)11-4-6-13(19)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide?
4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide has a molecular weight of 391.81 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3330979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).