3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide

C18H20ClN3O3 — CID 86917898

IUPAC3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCNC(C)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-12-16(4-3-5-17(12)22(24)25)21-18(23)10-11-20-13(2)14-6-8-15(19)9-7-14/h3-9,13,20H,10-11H2,1-2H3,(H,21,23)
InChIKeyPZSGDVNRWJVKFB-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.24
Rot. Bonds7

About 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide

3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 86917898) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID86917898
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCNC(C)c2ccc(Cl)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20ClN3O3/c1-12-16(4-3-5-17(12)22(24)25)21-18(23)10-11-20-13(2)14-6-8-15(19)9-7-14/h3-9,13,20H,10-11H2,1-2H3,(H,21,23)
InChIKeyPZSGDVNRWJVKFB-UHFFFAOYSA-N
XLogP4.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.24
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

4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
3-(4-chlorophenyl)sulfonyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 2547725
N-(5-chloro-2-nitrophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336439
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 8624193
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
N-(4-chloro-2-nitrophenyl)-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 8898566
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
N-(5-chloro-2-nitrophenyl)-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9331654
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide (CID 86917898) is 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)CCNC(C)c2ccc(Cl)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is PZSGDVNRWJVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-16(4-3-5-17(12)22(24)25)21-18(23)10-11-20-13(2)14-6-8-15(19)9-7-14/h3-9,13,20H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 361.83 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethylamino]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 86917898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).