2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid

C21H39N3O3 — CID 122011937

IUPAC2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NCCC2CC(C)CC(C)(C)C2)CC1
InChIInChI=1S/C21H39N3O3/c1-5-23(15-19(25)26)18-7-10-24(11-8-18)20(27)22-9-6-17-12-16(2)13-21(3,4)14-17/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyQNISWRLAQNCRRX-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.42
Rot. Bonds7

About 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid

2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122011937) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid
PubChem CID122011937
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NCCC2CC(C)CC(C)(C)C2)CC1
InChIInChI=1S/C21H39N3O3/c1-5-23(15-19(25)26)18-7-10-24(11-8-18)20(27)22-9-6-17-12-16(2)13-21(3,4)14-17/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26)
InChIKeyQNISWRLAQNCRRX-UHFFFAOYSA-N
XLogP3.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid with MolForge

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Related Compounds

2-[methyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]azepan-4-yl]amino]acetic acid
CID 122011939
2-[ethyl-[1-[(2,4,4-trimethylcyclohexyl)carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122005078
2-[ethyl-[1-[(1-methoxy-4-methylcyclohexyl)methylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122012578
N-[2-[cyclopropyl(ethyl)amino]ethyl]-4-methylpiperidine-1-carboxamide
CID 113229953
2-[ethyl-[1-[(3-methoxy-2,2,3-trimethylcyclobutyl)carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122004604
2-[[1-[(3,4-dimethylcyclohexyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122009847
2-[[1-(2-bicyclo[2.2.2]oct-5-enylmethylcarbamoyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122124203
2-[cyclopropylmethyl-(3,3,5-trimethylcyclohexyl)amino]acetic acid
CID 65054464
2-[ethyl-[1-[[1-(2-methylpropyl)cyclobutyl]methylcarbamoyl]piperidin-4-yl]amino]acetic acid
CID 122006152
2-[[1-[(1-butylpiperidin-2-yl)methylcarbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122001416
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
4-methyl-N-propylpiperidine-1-carboxamide
CID 19169940

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid (CID 122011937) is 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid is CCN(CC(=O)O)C1CCN(C(=O)NCCC2CC(C)CC(C)(C)C2)CC1.
What is the InChIKey of 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is QNISWRLAQNCRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-5-23(15-19(25)26)18-7-10-24(11-8-18)20(27)22-9-6-17-12-16(2)13-21(3,4)14-17/h16-18H,5-15H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid?
2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 381.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-[2-(3,3,5-trimethylcyclohexyl)ethylcarbamoyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122011937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).