(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate

C13H17ClN2O3 — CID 3372867

IUPAC(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)ON=C(C)Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-9-18-12-7-5-11(6-8-12)15-13(17)19-16-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyPTTNRVNSIBQMSV-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.99
Rot. Bonds6

About (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate

(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate (PubChem CID 3372867) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate.

Molecular Properties

Compound Name(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
PubChem CID3372867
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
SMILESCCCCOc1ccc(NC(=O)ON=C(C)Cl)cc1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-9-18-12-7-5-11(6-8-12)15-13(17)19-16-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,15,17)
InChIKeyPTTNRVNSIBQMSV-UHFFFAOYSA-N
XLogP3.99
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
CID 4525207
[(E)-(4-fluorophenyl)methylideneamino] N-(4-butoxyphenyl)carbamate
CID 20872751
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
CID 3716356
N-(4-butoxyphenyl)-4-chloro-3-oxobutanamide
CID 86085485
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766

Frequently Asked Questions

What is the IUPAC name of (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate?
The IUPAC name of (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate (CID 3372867) is (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate.
What is the SMILES notation for (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate?
The canonical SMILES for (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate is CCCCOc1ccc(NC(=O)ON=C(C)Cl)cc1.
What is the InChIKey of (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate?
The InChIKey is PTTNRVNSIBQMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-4-9-18-12-7-5-11(6-8-12)15-13(17)19-16-10(2)14/h5-8H,3-4,9H2,1-2H3,(H,15,17).
What are the key properties of (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate?
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate has a molecular weight of 284.74 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate is sourced from PubChem (CID 3372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).