4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid

C19H27NO2 — CID 122032898

IUPAC4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCc2ccccc2C1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27NO2/c1-13-5-4-7-14-6-2-3-8-17(14)18(13)20-16-11-9-15(10-12-16)19(21)22/h2-3,6,8,13,15-16,18,20H,4-5,7,9-12H2,1H3,(H,21,22)
InChIKeyPCYAAKQGIFGYGO-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.93
Rot. Bonds3

About 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid

4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122032898) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122032898
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCc2ccccc2C1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H27NO2/c1-13-5-4-7-14-6-2-3-8-17(14)18(13)20-16-11-9-15(10-12-16)19(21)22/h2-3,6,8,13,15-16,18,20H,4-5,7,9-12H2,1H3,(H,21,22)
InChIKeyPCYAAKQGIFGYGO-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)cyclohexane-1-carboxylic acid
CID 65054525
N-(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)oxane-4-carboxamide
CID 166215337
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
N-cyclopentyl-2-methyl-2,3-dihydro-1H-inden-1-amine
CID 115889725
4-(2,3-dihydro-1H-indene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119229646
2-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977349
cis-(1R,3S)-3-(2,3-dihydro-1H-indene-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120679080
1-cyclopropyl-N-[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-amine
CID 97257089
4-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122032353
1-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122008246
4-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]cyclohexane-1-carboxylic acid
CID 122033746
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid (CID 122032898) is 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid is CC1CCCc2ccccc2C1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PCYAAKQGIFGYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13-5-4-7-14-6-2-3-8-17(14)18(13)20-16-11-9-15(10-12-16)19(21)22/h2-3,6,8,13,15-16,18,20H,4-5,7,9-12H2,1H3,(H,21,22).
What are the key properties of 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid?
4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 301.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).