(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate

C13H15ClN2O3 — CID 3716356

IUPAC(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
SMILESCCCC(Cl)=NOC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15ClN2O3/c1-3-4-12(14)16-19-13(18)15-11-7-5-10(6-8-11)9(2)17/h5-8H,3-4H2,1-2H3,(H,15,18)
InChIKeyWRTJDHQCSXLHGZ-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.79
Rot. Bonds5

About (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate

(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate (PubChem CID 3716356) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
PubChem CID3716356
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
SMILESCCCC(Cl)=NOC(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H15ClN2O3/c1-3-4-12(14)16-19-13(18)15-11-7-5-10(6-8-11)9(2)17/h5-8H,3-4H2,1-2H3,(H,15,18)
InChIKeyWRTJDHQCSXLHGZ-UHFFFAOYSA-N
XLogP3.79
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
CID 5466258
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
methyl N-(4-acetylphenyl)carbamate;propane
CID 177246404
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867
1-[4-[(E)-pentan-2-ylideneamino]oxyphenyl]ethanone
CID 139928929
[(2S)-2-chloropropyl] N-(4-acetylphenyl)carbamate
CID 125485467
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
N-[6-(4-acetylanilino)pyridazin-3-yl]butanamide
CID 113049122
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
benzyl N-(4-acetylphenyl)carbamate
CID 2994007

Frequently Asked Questions

What is the IUPAC name of (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate?
The IUPAC name of (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate (CID 3716356) is (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate.
What is the SMILES notation for (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate?
The canonical SMILES for (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate is CCCC(Cl)=NOC(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate?
The InChIKey is WRTJDHQCSXLHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-4-12(14)16-19-13(18)15-11-7-5-10(6-8-11)9(2)17/h5-8H,3-4H2,1-2H3,(H,15,18).
What are the key properties of (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate?
(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate has a molecular weight of 282.73 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate is sourced from PubChem (CID 3716356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).