N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide

C14H21ClN2O2 — CID 43087356

IUPACN-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-9(13(18)17-14(2,3)4)16-10-6-7-12(19-5)11(15)8-10/h6-9,16H,1-5H3,(H,17,18)
InChIKeyZPKZSYIGXOGFRZ-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.06
Rot. Bonds4

About N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide

N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide (PubChem CID 43087356) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
PubChem CID43087356
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-9(13(18)17-14(2,3)4)16-10-6-7-12(19-5)11(15)8-10/h6-9,16H,1-5H3,(H,17,18)
InChIKeyZPKZSYIGXOGFRZ-UHFFFAOYSA-N
XLogP3.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(3-chloro-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 43087357
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methoxyanilino)propanamide
CID 55430557
2-(4-acetamidoanilino)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 51242163
2-(3-chloro-4-methoxyanilino)-N-pentylpropanamide
CID 43113186
2-(3-chloro-4-methoxyanilino)-N-(cyclopropylcarbamoyl)propanamide
CID 51281599
2-(3-chloro-4-methoxyanilino)-N-(furan-2-ylmethyl)propanamide
CID 43088814
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
N-tert-butyl-2-(naphthalen-2-ylamino)propanamide
CID 43401178
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
N-(tert-butylcarbamoyl)-2-[4-methoxy-3-(4-methoxyphenoxy)anilino]propanamide
CID 18268062

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide?
The IUPAC name of N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide (CID 43087356) is N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide.
What is the SMILES notation for N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide?
The canonical SMILES for N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide is COc1ccc(NC(C)C(=O)NC(C)(C)C)cc1Cl.
What is the InChIKey of N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide?
The InChIKey is ZPKZSYIGXOGFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-9(13(18)17-14(2,3)4)16-10-6-7-12(19-5)11(15)8-10/h6-9,16H,1-5H3,(H,17,18).
What are the key properties of N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide?
N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide has a molecular weight of 284.79 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide is sourced from PubChem (CID 43087356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).