2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid

C22H35N3O3 — CID 122008493

IUPAC2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NC(C)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O3/c1-5-24(15-21(26)27)20-10-12-25(13-11-20)22(28)23-17(4)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17,20H,5,10-15H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyKUCWUEKFMRRGGD-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.32
Rot. Bonds8

About 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid

2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122008493) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid
PubChem CID122008493
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Name2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(C(=O)NC(C)Cc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C22H35N3O3/c1-5-24(15-21(26)27)20-10-12-25(13-11-20)22(28)23-17(4)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17,20H,5,10-15H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyKUCWUEKFMRRGGD-UHFFFAOYSA-N
XLogP3.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[1-[2-(4-propan-2-ylphenyl)ethyl]piperidin-4-yl]amino]acetic acid
CID 122043248
2-[ethyl-[1-[[(1R)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]carbamoyl]piperidin-4-yl]amino]acetic acid
CID 122011706
ethyl 1-[1-(4-hydroxyphenyl)propan-2-ylcarbamoyl]piperidine-4-carboxylate
CID 60577832
2-[[1-[(3-chloro-2,6-diethylphenyl)carbamoyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122074115
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
2-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]acetic acid
CID 66564244
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996
N-[1-(3,5-dimethylphenyl)propan-2-yl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111508473
2-[[1-[1-(2,4-dimethylphenyl)propan-2-ylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122001465
2-[ethyl-[1-(3-phenylbutyl)piperidin-4-yl]amino]acetic acid
CID 122043222
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]amino]acetic acid
CID 122043129

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid (CID 122008493) is 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid is CCN(CC(=O)O)C1CCN(C(=O)NC(C)Cc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is KUCWUEKFMRRGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-5-24(15-21(26)27)20-10-12-25(13-11-20)22(28)23-17(4)14-18-6-8-19(9-7-18)16(2)3/h6-9,16-17,20H,5,10-15H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid?
2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 389.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122008493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).