5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide

C17H20ClN3O2 — CID 100650292

IUPAC5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide
SMILESCOc1ccc(Nc2ccc(N)cc2C(=O)NC(C)C)cc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-10(2)20-17(22)13-8-11(19)4-6-15(13)21-12-5-7-16(23-3)14(18)9-12/h4-10,21H,19H2,1-3H3,(H,20,22)
InChIKeyPVLNLGUUIMDVCH-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.81
Rot. Bonds5

About 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide

5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide (PubChem CID 100650292) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide
PubChem CID100650292
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide
SMILESCOc1ccc(Nc2ccc(N)cc2C(=O)NC(C)C)cc1Cl
InChIInChI=1S/C17H20ClN3O2/c1-10(2)20-17(22)13-8-11(19)4-6-15(13)21-12-5-7-16(23-3)14(18)9-12/h4-10,21H,19H2,1-3H3,(H,20,22)
InChIKeyPVLNLGUUIMDVCH-UHFFFAOYSA-N
XLogP3.81
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(4-iodoanilino)-N-propan-2-ylbenzamide
CID 100646099
3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
5-amino-N-propan-2-yl-2-(propan-2-ylamino)benzamide
CID 100638369
5-amino-2-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100654208
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646799
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
2-N-(3-chloro-4-methoxyphenyl)-4,5-dimethoxybenzene-1,2-diamine
CID 83004208
5-amino-2-(4-fluoro-3-methoxyanilino)benzamide
CID 114840634
5-amino-N-(2-chloro-4-methylphenyl)-2-methoxybenzamide
CID 61093558
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
3-amino-4-(3-chloro-4-methoxyanilino)-N-propylbenzamide
CID 100631228

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide?
The IUPAC name of 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide (CID 100650292) is 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide?
The canonical SMILES for 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide is COc1ccc(Nc2ccc(N)cc2C(=O)NC(C)C)cc1Cl.
What is the InChIKey of 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide?
The InChIKey is PVLNLGUUIMDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-10(2)20-17(22)13-8-11(19)4-6-15(13)21-12-5-7-16(23-3)14(18)9-12/h4-10,21H,19H2,1-3H3,(H,20,22).
What are the key properties of 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide?
5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide has a molecular weight of 333.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-chloro-4-methoxyanilino)-N-propan-2-ylbenzamide is sourced from PubChem (CID 100650292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).