N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide

C16H19ClN2O2 — CID 96540222

IUPACN-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN2O2/c1-11-7-16(8-11,10-18)15(20)19-9-12(2)21-14-5-3-13(17)4-6-14/h3-6,11-12H,7-9H2,1-2H3,(H,19,20)/t11?,12-,16?/m0/s1
InChIKeyMVLSQCJFWYUYPF-BGMSHATGSA-N
MW306.79 g/mol
LogP3.16
Rot. Bonds5

About N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide

N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide (PubChem CID 96540222) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide
PubChem CID96540222
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC NameN-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN2O2/c1-11-7-16(8-11,10-18)15(20)19-9-12(2)21-14-5-3-13(17)4-6-14/h3-6,11-12H,7-9H2,1-2H3,(H,19,20)/t11?,12-,16?/m0/s1
InChIKeyMVLSQCJFWYUYPF-BGMSHATGSA-N
XLogP3.16
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-(2-ethoxypropyl)-3-methylcyclobutane-1-carboxamide
CID 115693613
1-amino-N-[2-(4-chlorophenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119335598
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
N-(2-chloroprop-2-enyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 115693600
2-amino-N-[2-(4-chlorophenoxy)propyl]acetamide;hydrochloride
CID 119335581
(2S)-2-amino-N-[2-(4-chlorophenoxy)propyl]-3-methylbutanamide
CID 15239278
N-[2-(4-chlorophenoxy)propyl]-3-hydroxy-4-methylpentanamide
CID 75431267
3-[2-(4-chlorophenoxy)propylcarbamoylamino]propanoic acid
CID 122004324
1-[2-(4-chlorophenoxy)propyl]-3-(4-hydroxy-2-methylpentyl)urea
CID 111509009
1-cyano-3-methyl-N-(2-phenylethyl)cyclobutane-1-carboxamide
CID 80501020
(3R)-N-[(2R)-2-(4-chlorophenoxy)propyl]-3-(2-oxopiperidin-1-yl)butanamide
CID 99792785
(2R,3S)-N-[2-(4-chlorophenoxy)propyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120935200

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide (CID 96540222) is N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)NC[C@H](C)Oc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide?
The InChIKey is MVLSQCJFWYUYPF-BGMSHATGSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11-7-16(8-11,10-18)15(20)19-9-12(2)21-14-5-3-13(17)4-6-14/h3-6,11-12H,7-9H2,1-2H3,(H,19,20)/t11?,12-,16?/m0/s1.
What are the key properties of N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide?
N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide has a molecular weight of 306.79 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-chlorophenoxy)propyl]-1-cyano-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 96540222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).