(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide

C19H22N2O2 — CID 97220705

IUPAC(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide
SMILESO=C(Nc1ccc(CNc2ccccc2)cc1)[C@H]1CCCOC1
InChIInChI=1S/C19H22N2O2/c22-19(16-5-4-12-23-14-16)21-18-10-8-15(9-11-18)13-20-17-6-2-1-3-7-17/h1-3,6-11,16,20H,4-5,12-14H2,(H,21,22)/t16-/m0/s1
InChIKeyYVIGKYXERGIRIY-INIZCTEOSA-N
MW310.40 g/mol
LogP3.66
Rot. Bonds5

About (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide

(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide (PubChem CID 97220705) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide
PubChem CID97220705
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide
SMILESO=C(Nc1ccc(CNc2ccccc2)cc1)[C@H]1CCCOC1
InChIInChI=1S/C19H22N2O2/c22-19(16-5-4-12-23-14-16)21-18-10-8-15(9-11-18)13-20-17-6-2-1-3-7-17/h1-3,6-11,16,20H,4-5,12-14H2,(H,21,22)/t16-/m0/s1
InChIKeyYVIGKYXERGIRIY-INIZCTEOSA-N
XLogP3.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide?
The IUPAC name of (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide (CID 97220705) is (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide is O=C(Nc1ccc(CNc2ccccc2)cc1)[C@H]1CCCOC1.
What is the InChIKey of (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide?
The InChIKey is YVIGKYXERGIRIY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-19(16-5-4-12-23-14-16)21-18-10-8-15(9-11-18)13-20-17-6-2-1-3-7-17/h1-3,6-11,16,20H,4-5,12-14H2,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide?
(3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(anilinomethyl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 97220705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).