N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide

C16H22ClNO4 — CID 167827659

IUPACN-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)NC2CC(CO)(CO)C2)c1
InChIInChI=1S/C16H22ClNO4/c1-10-3-4-13(17)14(5-10)22-11(2)15(21)18-12-6-16(7-12,8-19)9-20/h3-5,11-12,19-20H,6-9H2,1-2H3,(H,18,21)
InChIKeyYGYNIGQPLHFPPN-UHFFFAOYSA-N
MW327.81 g/mol
LogP1.67
Rot. Bonds6

About N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide

N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide (PubChem CID 167827659) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide
PubChem CID167827659
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC NameN-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide
SMILESCc1ccc(Cl)c(OC(C)C(=O)NC2CC(CO)(CO)C2)c1
InChIInChI=1S/C16H22ClNO4/c1-10-3-4-13(17)14(5-10)22-11(2)15(21)18-12-6-16(7-12,8-19)9-20/h3-5,11-12,19-20H,6-9H2,1-2H3,(H,18,21)
InChIKeyYGYNIGQPLHFPPN-UHFFFAOYSA-N
XLogP1.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-5-methylphenoxy)-N-(1,1-dioxothian-4-yl)propanamide
CID 146122600
(2S)-2-(2-chloro-5-methylphenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 27232531
(2S)-2-(2-chloro-5-methylphenoxy)-N-phenylpropanamide
CID 7642896
2-(2-chloro-5-methylphenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111470995
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
2-[1-(cyclopentylamino)-1-oxopropan-2-yl]oxy-4-methylbenzoic acid
CID 60651700
N-(4-aminophenyl)-2-(2-chloro-5-methylphenoxy)propanamide
CID 43364367
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
2-(2-chloro-5-methylphenoxy)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 55946356
(2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(2-chloro-5-methylphenoxy)propanamide
CID 94058730
(2S)-2-(2-chloro-5-methylphenoxy)-N-[4-(4-methylpiperazin-1-yl)butyl]propanamide
CID 52515244

Frequently Asked Questions

What is the IUPAC name of N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide?
The IUPAC name of N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide (CID 167827659) is N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide.
What is the SMILES notation for N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide?
The canonical SMILES for N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide is Cc1ccc(Cl)c(OC(C)C(=O)NC2CC(CO)(CO)C2)c1.
What is the InChIKey of N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide?
The InChIKey is YGYNIGQPLHFPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10-3-4-13(17)14(5-10)22-11(2)15(21)18-12-6-16(7-12,8-19)9-20/h3-5,11-12,19-20H,6-9H2,1-2H3,(H,18,21).
What are the key properties of N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide?
N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide has a molecular weight of 327.81 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-bis(hydroxymethyl)cyclobutyl]-2-(2-chloro-5-methylphenoxy)propanamide is sourced from PubChem (CID 167827659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).