2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid

C26H34N4O4 — CID 20737923

IUPAC2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCN2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C26H34N4O4/c1-19-5-3-4-6-23(19)28-26(34)27-22-9-7-20(8-10-22)17-24(31)29(2)15-16-30-13-11-21(12-14-30)18-25(32)33/h3-10,21H,11-18H2,1-2H3,(H,32,33)(H2,27,28,34)
InChIKeyFYSWOWVPIWRVOK-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.83
Rot. Bonds9

About 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid

2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 20737923) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
PubChem CID20737923
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCN2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C26H34N4O4/c1-19-5-3-4-6-23(19)28-26(34)27-22-9-7-20(8-10-22)17-24(31)29(2)15-16-30-13-11-21(12-14-30)18-25(32)33/h3-10,21H,11-18H2,1-2H3,(H,32,33)(H2,27,28,34)
InChIKeyFYSWOWVPIWRVOK-UHFFFAOYSA-N
XLogP3.83
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate
CID 20738471
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
1-[4-[2-[3-[ethyl(methyl)amino]pyrrol-1-yl]-2-oxoethyl]phenyl]-3-(2-methylphenyl)urea
CID 141016986
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
N-methyl-2-(2-methylphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 110753270
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3-[1-methyl-7-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 20616289
1-(4-benzylpiperidine-1-carbonyl)-N-(2-methylphenyl)cyclopropane-1-carboxamide
CID 108979982
2-(4-benzylpiperidin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 40706204

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid (CID 20737923) is 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N(C)CCN2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is FYSWOWVPIWRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-19-5-3-4-6-23(19)28-26(34)27-22-9-7-20(8-10-22)17-24(31)29(2)15-16-30-13-11-21(12-14-30)18-25(32)33/h3-10,21H,11-18H2,1-2H3,(H,32,33)(H2,27,28,34).
What are the key properties of 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid?
2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20737923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).