1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide

C13H18ClN3O — CID 81171852

IUPAC1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N)CCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-17(2)11-5-4-9(8-10(11)14)16-12(18)13(15)6-3-7-13/h4-5,8H,3,6-7,15H2,1-2H3,(H,16,18)
InChIKeyTXFATVCRNYBCQJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.23
Rot. Bonds3

About 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide

1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide (PubChem CID 81171852) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide
PubChem CID81171852
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide
SMILESCN(C)c1ccc(NC(=O)C2(N)CCC2)cc1Cl
InChIInChI=1S/C13H18ClN3O/c1-17(2)11-5-4-9(8-10(11)14)16-12(18)13(15)6-3-7-13/h4-5,8H,3,6-7,15H2,1-2H3,(H,16,18)
InChIKeyTXFATVCRNYBCQJ-UHFFFAOYSA-N
XLogP2.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-N-[3-chloro-4-(dimethylamino)phenyl]cyclohexane-1-carboxamide
CID 115437474
1-amino-N-(3-chloro-4-methylphenyl)cyclopentane-1-carboxamide
CID 60867567
1-amino-N-(4-chloro-3-fluorophenyl)cyclobutane-1-carboxamide
CID 81179055
N-(4-acetamido-3-chlorophenyl)-1-aminocyclohexane-1-carboxamide;hydrochloride
CID 119276950
methyl 4-[(1-aminocyclopentanecarbonyl)amino]-2-chlorobenzoate;hydrochloride
CID 119329511
1-amino-N-(3-chloro-4-propan-2-yloxyphenyl)cyclopentane-1-carboxamide
CID 60852453
1-amino-N-(4-chloro-3-nitrophenyl)cyclobutane-1-carboxamide
CID 81178722
1-amino-N-(3-chloro-4-cyanophenyl)cyclohexane-1-carboxamide
CID 43348137
1-amino-N-(3-chloro-4-ethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119285029
1-amino-N-(3,5-dichloro-4-fluorophenyl)cyclopentane-1-carboxamide
CID 107574361
4-[(1-aminocyclopentanecarbonyl)amino]-N,N,2-trimethylbenzamide
CID 119332635
5-[(1-aminocyclopentanecarbonyl)amino]-2-chloro-N-ethylbenzamide
CID 131910931

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide (CID 81171852) is 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide is CN(C)c1ccc(NC(=O)C2(N)CCC2)cc1Cl.
What is the InChIKey of 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide?
The InChIKey is TXFATVCRNYBCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17(2)11-5-4-9(8-10(11)14)16-12(18)13(15)6-3-7-13/h4-5,8H,3,6-7,15H2,1-2H3,(H,16,18).
What are the key properties of 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide?
1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-chloro-4-(dimethylamino)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 81171852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).