1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide

C19H23N3O — CID 45040221

IUPAC1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
SMILESNC(=O)C1(N[13c]2[13cH][13cH][13cH][13cH][13cH]2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)/i2+1,5+1,6+1,9+1,10+1,17+1
InChIKeyPUFOFCNHIWPPNN-IPTBCTDGSA-N
MW315.37 g/mol
LogP2.62
Rot. Bonds5

About 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide

1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide (PubChem CID 45040221) has the molecular formula C19H23N3O and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
PubChem CID45040221
Molecular FormulaC19H23N3O
Molecular Weight315.37 g/mol
Exact Mass315.20
IUPAC Name1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
SMILESNC(=O)C1(N[13c]2[13cH][13cH][13cH][13cH][13cH]2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)/i2+1,5+1,6+1,9+1,10+1,17+1
InChIKeyPUFOFCNHIWPPNN-IPTBCTDGSA-N
XLogP2.62
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(4-bromoanilino)piperidine-4-carboxylic acid
CID 71564860
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxamide
CID 154385489
1-benzyl-4-(2-methylpropylamino)piperidine-4-carboxamide
CID 60995368
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
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-(pyridin-4-ylmethyl)piperidin-4-yl]-(azetidin-1-yl)methanone
CID 155878699
1-benzyl-3-(2,2,2-trifluoroethylamino)pyrrolidine-3-carboxamide
CID 60999133
4-anilino-1-[(4-fluorophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155874133
1-benzyl-4-ethenylpiperidine-4-carboxamide
CID 23109456
(4-anilino-1-benzylpiperidin-4-yl)-dideuteriomethanol
CID 44604890
sodium;4-anilino-1-(2-phenylethyl)piperidine-4-carboxylic acid;hydride
CID 173365914
methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
CID 171395102

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide (CID 45040221) is 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide is NC(=O)C1(N[13c]2[13cH][13cH][13cH][13cH][13cH]2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide?
The InChIKey is PUFOFCNHIWPPNN-IPTBCTDGSA-N. The full InChI is InChI=1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)/i2+1,5+1,6+1,9+1,10+1,17+1.
What are the key properties of 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide?
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide is sourced from PubChem (CID 45040221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).