2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide

C18H18ClN3O4 — CID 46441304

IUPAC2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-3-17(23)21-13-6-4-12(5-7-13)11(2)20-18(24)15-9-8-14(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyYKTHKIGRTZGJMF-UHFFFAOYSA-N
MW375.81 g/mol
LogP4.09
Rot. Bonds6

About 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide

2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide (PubChem CID 46441304) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
PubChem CID46441304
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-3-17(23)21-13-6-4-12(5-7-13)11(2)20-18(24)15-9-8-14(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyYKTHKIGRTZGJMF-UHFFFAOYSA-N
XLogP4.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
2-chloro-4-nitro-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 8820241
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
3,5-dichloro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46436900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide (CID 46441304) is 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide is CCC(=O)Nc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
The InChIKey is YKTHKIGRTZGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-3-17(23)21-13-6-4-12(5-7-13)11(2)20-18(24)15-9-8-14(22(25)26)10-16(15)19/h4-11H,3H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide?
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide has a molecular weight of 375.81 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide is sourced from PubChem (CID 46441304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).