2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid

C21H33N3O4 — CID 122085308

IUPAC2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(N(C)CC(=O)O)CC2)cc1OCCC(C)C
InChIInChI=1S/C21H33N3O4/c1-15(2)9-12-28-19-13-17(6-5-16(19)3)22-21(27)24-10-7-18(8-11-24)23(4)14-20(25)26/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,22,27)(H,25,26)
InChIKeySULPMBJQNUKEGX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.43
Rot. Bonds8

About 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid

2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122085308) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid
PubChem CID122085308
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid
SMILESCc1ccc(NC(=O)N2CCC(N(C)CC(=O)O)CC2)cc1OCCC(C)C
InChIInChI=1S/C21H33N3O4/c1-15(2)9-12-28-19-13-17(6-5-16(19)3)22-21(27)24-10-7-18(8-11-24)23(4)14-20(25)26/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,22,27)(H,25,26)
InChIKeySULPMBJQNUKEGX-UHFFFAOYSA-N
XLogP3.43
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid with MolForge

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Related Compounds

(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443382
1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]pentanamide
CID 120563196
1-(1-hydroxypropan-2-yl)-3-[4-methyl-3-(3-methylbutoxy)phenyl]urea
CID 111443385
[1-[(3,4-dimethylphenyl)carbamoyl]piperidin-4-yl]-methyl-(3-methylbutyl)azanium
CID 4564372
4-hydroxy-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-2-carboxamide
CID 119798718
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-4-(3-methylbutoxy)piperidine-1-carboxamide
CID 112838502
1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085465
4-amino-N-[4-methyl-3-(3-methylbutoxy)phenyl]butanamide;hydrochloride
CID 119332237
1-[(3,4-dipropoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122074199
1-[(4-methyl-3-propan-2-yloxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122091780
2-[[1-[2-(4-chloro-2-methylphenoxy)propanoyl]piperidin-4-yl]-methylamino]acetic acid
CID 129003108

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid (CID 122085308) is 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid is Cc1ccc(NC(=O)N2CCC(N(C)CC(=O)O)CC2)cc1OCCC(C)C.
What is the InChIKey of 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is SULPMBJQNUKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-15(2)9-12-28-19-13-17(6-5-16(19)3)22-21(27)24-10-7-18(8-11-24)23(4)14-20(25)26/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,22,27)(H,25,26).
What are the key properties of 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid?
2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 391.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[[4-methyl-3-(3-methylbutoxy)phenyl]carbamoyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122085308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).