1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C19H23NO3 — CID 163892374

IUPAC1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC12C=CC(C(=O)NC3(C(=O)O)CCCCC3)=CC1=CC=CC2
InChIInChI=1S/C19H23NO3/c1-18-9-6-3-7-15(18)13-14(8-12-18)16(21)20-19(17(22)23)10-4-2-5-11-19/h3,6-8,12-13H,2,4-5,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyQCQJENDIRKVKSN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.28
Rot. Bonds3

About 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 163892374) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID163892374
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC12C=CC(C(=O)NC3(C(=O)O)CCCCC3)=CC1=CC=CC2
InChIInChI=1S/C19H23NO3/c1-18-9-6-3-7-15(18)13-14(8-12-18)16(21)20-19(17(22)23)10-4-2-5-11-19/h3,6-8,12-13H,2,4-5,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyQCQJENDIRKVKSN-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538586
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CID 43640141
1-[(2-methylpyridine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 106752503
1-[(4-ethylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341634
1-[(2-methylbenzoyl)amino]cycloheptane-1-carboxylic acid
CID 43341683
1-[[6-(dimethylamino)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 43169367
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341656
1-(furan-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 43151397
1-[(2,4,6-trimethylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43341207
1-[(4-tert-butylthiadiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 65206264
1-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539118

Frequently Asked Questions

What is the IUPAC name of 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 163892374) is 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is CC12C=CC(C(=O)NC3(C(=O)O)CCCCC3)=CC1=CC=CC2.
What is the InChIKey of 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is QCQJENDIRKVKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-18-9-6-3-7-15(18)13-14(8-12-18)16(21)20-19(17(22)23)10-4-2-5-11-19/h3,6-8,12-13H,2,4-5,9-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4a-methyl-5H-naphthalene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).