(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate

C15H22N2O3 — CID 20872815

IUPAC(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)ON=C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-10-19-14-8-6-13(7-9-14)11-16-15(18)20-17-12(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyVRTSWQPAWLHCJK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.49
Rot. Bonds7

About (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate

(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate (PubChem CID 20872815) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate
PubChem CID20872815
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)ON=C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-4-5-10-19-14-8-6-13(7-9-14)11-16-15(18)20-17-12(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18)
InChIKeyVRTSWQPAWLHCJK-UHFFFAOYSA-N
XLogP3.49
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate?
The IUPAC name of (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate (CID 20872815) is (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate.
What is the SMILES notation for (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate?
The canonical SMILES for (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate is CCCCOc1ccc(CNC(=O)ON=C(C)C)cc1.
What is the InChIKey of (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate?
The InChIKey is VRTSWQPAWLHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-10-19-14-8-6-13(7-9-14)11-16-15(18)20-17-12(2)3/h6-9H,4-5,10-11H2,1-3H3,(H,16,18).
What are the key properties of (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate?
(propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate has a molecular weight of 278.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) N-[(4-butoxyphenyl)methyl]carbamate is sourced from PubChem (CID 20872815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).