N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide

C22H22N2O3 — CID 90549908

IUPACN-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H22N2O3/c23-20(25)18-10-8-17(9-11-18)5-4-14-24-21(26)22(12-15-27-16-13-22)19-6-2-1-3-7-19/h1-3,6-11H,12-16H2,(H2,23,25)(H,24,26)
InChIKeyVTZXKLJTNWUALM-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.00
Rot. Bonds4

About N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide (PubChem CID 90549908) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide
PubChem CID90549908
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide
SMILESNC(=O)c1ccc(C#CCNC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H22N2O3/c23-20(25)18-10-8-17(9-11-18)5-4-14-24-21(26)22(12-15-27-16-13-22)19-6-2-1-3-7-19/h1-3,6-11H,12-16H2,(H2,23,25)(H,24,26)
InChIKeyVTZXKLJTNWUALM-UHFFFAOYSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(3-phenylprop-2-ynyl)cyclobutane-1-carboxamide
CID 24669113
4-phenyl-N-[(4-phenyloxan-4-yl)methyl]oxane-4-carboxamide
CID 1082209
1-ethylsulfonyl-4-phenyl-N-(3-phenylprop-2-ynyl)piperidine-4-carboxamide
CID 78841149
1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide
CID 51113044
4-[3-[(2-phenoxyacetyl)amino]prop-1-ynyl]benzamide
CID 90549800
4-[3-(3-phenylpropanoylamino)prop-1-ynyl]benzamide
CID 90549829
1-[[(4-phenyloxane-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544882
N-[2-(methylamino)propyl]-4-phenyloxane-4-carboxamide;hydrochloride
CID 120832802
4-[3-(4-phenylbutanoylamino)prop-1-ynyl]benzamide
CID 90549830
4-[3-(thiophen-2-ylmethylcarbamoylamino)prop-1-ynyl]benzamide
CID 90553410
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide (CID 90549908) is N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide is NC(=O)c1ccc(C#CCNC(=O)C2(c3ccccc3)CCOCC2)cc1.
What is the InChIKey of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide?
The InChIKey is VTZXKLJTNWUALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c23-20(25)18-10-8-17(9-11-18)5-4-14-24-21(26)22(12-15-27-16-13-22)19-6-2-1-3-7-19/h1-3,6-11H,12-16H2,(H2,23,25)(H,24,26).
What are the key properties of N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide?
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)prop-2-ynyl]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 90549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).