4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 120690624

IUPAC4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-11-23-16-9-3-13(4-10-16)12-19-17(20)14-5-7-15(8-6-14)18(21)22/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyISWHZNPJWVDECR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.98
Rot. Bonds7

About 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120690624) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120690624
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCCCOc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H25NO4/c1-2-11-23-16-9-3-13(4-10-16)12-19-17(20)14-5-7-15(8-6-14)18(21)22/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyISWHZNPJWVDECR-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
1-(5-phenylpyrimidin-2-yl)-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 53107338
4-[(4-propan-2-ylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672608
N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94693526
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 46358567
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
1-[6-(4-ethylphenoxy)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 53367115
4-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672448
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120690624) is 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is CCCOc1ccc(CNC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ISWHZNPJWVDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-11-23-16-9-3-13(4-10-16)12-19-17(20)14-5-7-15(8-6-14)18(21)22/h3-4,9-10,14-15H,2,5-8,11-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120690624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).