2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid

C26H29N3O3 — CID 126697747

IUPAC2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c1-28(19-24(30)31)25(32)26(27-22-11-3-2-4-12-22)14-16-29(17-15-26)18-21-10-7-9-20-8-5-6-13-23(20)21/h2-13,27H,14-19H2,1H3,(H,30,31)
InChIKeyMFQUQUSSTPGKSG-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.83
Rot. Bonds7

About 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid

2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid (PubChem CID 126697747) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid
PubChem CID126697747
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C26H29N3O3/c1-28(19-24(30)31)25(32)26(27-22-11-3-2-4-12-22)14-16-29(17-15-26)18-21-10-7-9-20-8-5-6-13-23(20)21/h2-13,27H,14-19H2,1H3,(H,30,31)
InChIKeyMFQUQUSSTPGKSG-UHFFFAOYSA-N
XLogP3.83
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide;4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carboxylic acid;ethane-1,2-diol
CID 159048544
4-anilino-1-[(2-fluorophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155879946
methyl (4S)-5-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-4-methyl-5-oxopentanoate
CID 146648671
4-anilino-1-[(2-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155878897
(2S)-1-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]-7-hydroxy-2,4-dimethylheptane-1,6-dione
CID 163764347
amino-[4-anilino-1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanol
CID 146648697
4-(3-fluoroanilino)-N,N-dimethyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 155873984
4-anilino-1-[(3-methoxyphenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155873379
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221
2-[methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]amino]propanoic acid
CID 119912970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid (CID 126697747) is 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid?
The InChIKey is MFQUQUSSTPGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-28(19-24(30)31)25(32)26(27-22-11-3-2-4-12-22)14-16-29(17-15-26)18-21-10-7-9-20-8-5-6-13-23(20)21/h2-13,27H,14-19H2,1H3,(H,30,31).
What are the key properties of 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid?
2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid has a molecular weight of 431.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 126697747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).