1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid

C19H26N2O4 — CID 120538700

IUPAC1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-20-17(23)15-8-6-7-14(13-15)9-10-16(22)21-19(18(24)25)11-4-2-3-5-12-19/h6-8,13H,2-5,9-12H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyPPPNQFFKIRSKGL-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid

1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid (PubChem CID 120538700) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
PubChem CID120538700
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid
SMILESCNC(=O)c1cccc(CCC(=O)NC2(C(=O)O)CCCCCC2)c1
InChIInChI=1S/C19H26N2O4/c1-20-17(23)15-8-6-7-14(13-15)9-10-16(22)21-19(18(24)25)11-4-2-3-5-12-19/h6-8,13H,2-5,9-12H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyPPPNQFFKIRSKGL-UHFFFAOYSA-N
XLogP2.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclohexane-1-carboxylic acid
CID 120512710
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 120515051
1-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 43132383
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
3-[3-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 120538125
2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cyclooctane-1-carboxylic acid
CID 120532940
2-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 120526461
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
1-[4-(3-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119113838
3-ethyl-N-methylbenzamide
CID 59115297

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid (CID 120538700) is 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid is CNC(=O)c1cccc(CCC(=O)NC2(C(=O)O)CCCCCC2)c1.
What is the InChIKey of 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is PPPNQFFKIRSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-20-17(23)15-8-6-7-14(13-15)9-10-16(22)21-19(18(24)25)11-4-2-3-5-12-19/h6-8,13H,2-5,9-12H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid?
1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).