[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate

C16H17N3O3 — CID 20872731

IUPAC[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate
SMILESCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-10-21-15-7-5-14(6-8-15)19-16(20)22-18-12-13-4-3-9-17-11-13/h3-9,11-12H,2,10H2,1H3,(H,19,20)/b18-12+
InChIKeyRKEOSRSRXNLQCF-LDADJPATSA-N
MW299.33 g/mol
LogP3.45
Rot. Bonds6

About [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate

[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate (PubChem CID 20872731) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate
PubChem CID20872731
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate
SMILESCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H17N3O3/c1-2-10-21-15-7-5-14(6-8-15)19-16(20)22-18-12-13-4-3-9-17-11-13/h3-9,11-12H,2,10H2,1H3,(H,19,20)/b18-12+
InChIKeyRKEOSRSRXNLQCF-LDADJPATSA-N
XLogP3.45
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-pyridin-3-ylmethylideneamino] N-(4-hexoxyphenyl)carbamate
CID 20872724
[(E)-(4-fluorophenyl)methylideneamino] N-(4-butoxyphenyl)carbamate
CID 20872751
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] N-(4-nonoxyphenyl)carbamate
CID 20872776
3-chloro-N-(4-propoxyphenyl)pyridine-4-carboxamide
CID 66483370
ethyl N-[(Z)-pyridin-3-ylmethylideneamino]carbamate
CID 5407780
(E)-N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978966
N-[4-(4-ethoxyphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978968
2-(4-butylphenoxy)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 6042930
2-hydroxyethyl N-(4-propoxyphenyl)carbamate
CID 79348792
N'-[(Z)-(3-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8901425
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867

Frequently Asked Questions

What is the IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate?
The IUPAC name of [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate (CID 20872731) is [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate.
What is the SMILES notation for [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate?
The canonical SMILES for [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate is CCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1.
What is the InChIKey of [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate?
The InChIKey is RKEOSRSRXNLQCF-LDADJPATSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-10-21-15-7-5-14(6-8-15)19-16(20)22-18-12-13-4-3-9-17-11-13/h3-9,11-12H,2,10H2,1H3,(H,19,20)/b18-12+.
What are the key properties of [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate?
[(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pyridin-3-ylmethylideneamino] N-(4-propoxyphenyl)carbamate is sourced from PubChem (CID 20872731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).