1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide

C21H29ClN2O3 — CID 109146941

IUPAC1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1CCC(C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C21H29ClN2O3/c22-18-4-1-3-15(13-18)10-11-23-20(25)16-6-8-17(9-7-16)21(26)24-14-19-5-2-12-27-19/h1,3-4,13,16-17,19H,2,5-12,14H2,(H,23,25)(H,24,26)
InChIKeyVPOVCZYHULWSFU-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.10
Rot. Bonds7

About 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide

1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide (PubChem CID 109146941) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
PubChem CID109146941
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
SMILESO=C(NCCc1cccc(Cl)c1)C1CCC(C(=O)NCC2CCCO2)CC1
InChIInChI=1S/C21H29ClN2O3/c22-18-4-1-3-15(13-18)10-11-23-20(25)16-6-8-17(9-7-16)21(26)24-14-19-5-2-12-27-19/h1,3-4,13,16-17,19H,2,5-12,14H2,(H,23,25)(H,24,26)
InChIKeyVPOVCZYHULWSFU-UHFFFAOYSA-N
XLogP3.10
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
N-[2-(3-chlorophenyl)ethyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113005952
3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111358759
N-[2-(3-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 63006996
(3S)-N-[2-(3-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 28807337
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
cis-(1S,2R)-2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 898467
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
6-N-(3-chlorophenyl)-2-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096215

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide (CID 109146941) is 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide is O=C(NCCc1cccc(Cl)c1)C1CCC(C(=O)NCC2CCCO2)CC1.
What is the InChIKey of 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide?
The InChIKey is VPOVCZYHULWSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c22-18-4-1-3-15(13-18)10-11-23-20(25)16-6-8-17(9-7-16)21(26)24-14-19-5-2-12-27-19/h1,3-4,13,16-17,19H,2,5-12,14H2,(H,23,25)(H,24,26).
What are the key properties of 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide?
1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide has a molecular weight of 392.93 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3-chlorophenyl)ethyl]-4-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 109146941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).