4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide

C18H25ClN2O3 — CID 75534315

IUPAC4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNC(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O3/c19-15-4-1-2-5-16(15)24-11-3-6-17(22)21-12-13-7-9-14(10-8-13)18(20)23/h1-2,4-5,13-14H,3,6-12H2,(H2,20,23)(H,21,22)
InChIKeyMXCRPBNUBLQSRZ-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.91
Rot. Bonds8

About 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide

4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 75534315) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
PubChem CID75534315
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNC(=O)CCCOc2ccccc2Cl)CC1
InChIInChI=1S/C18H25ClN2O3/c19-15-4-1-2-5-16(15)24-11-3-6-17(22)21-12-13-7-9-14(10-8-13)18(20)23/h1-2,4-5,13-14H,3,6-12H2,(H2,20,23)(H,21,22)
InChIKeyMXCRPBNUBLQSRZ-UHFFFAOYSA-N
XLogP2.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenoxy)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]butanamide
CID 94345213
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119514717
3-(2-chlorophenoxy)-N-[(3-hydroxycyclobutyl)methyl]propanamide
CID 66004697
4-(2-bromophenoxy)-N-(cyclobutylmethyl)butanamide
CID 47041102
2-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(cyclopropylmethyl)acetamide
CID 35462388
trans-(1S,2R)-2-[[3-(2-chlorophenoxy)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108811024
N-(3-aminobutyl)-4-(2-chlorophenoxy)butanamide
CID 119499643
N-(2-amino-1-cyclopropylethyl)-4-(2-chlorophenoxy)butanamide
CID 119617753
5-[[4-(2-chlorophenoxy)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245785
3-(2-chlorophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94087930
3-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 51077938
3-(2,3-dichlorophenoxy)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111471477

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide (CID 75534315) is 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNC(=O)CCCOc2ccccc2Cl)CC1.
What is the InChIKey of 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is MXCRPBNUBLQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c19-15-4-1-2-5-16(15)24-11-3-6-17(22)21-12-13-7-9-14(10-8-13)18(20)23/h1-2,4-5,13-14H,3,6-12H2,(H2,20,23)(H,21,22).
What are the key properties of 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide?
4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 352.86 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 75534315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).