1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

C24H31N3O3 — CID 110495411

IUPAC1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)ccc1N(C)C
InChIInChI=1S/C24H31N3O3/c1-17-14-20(8-9-22(17)25(2)3)23(28)26(4)16-18-6-5-7-21(15-18)27-12-10-19(11-13-27)24(29)30/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,29,30)
InChIKeyVFRXLWZMXFUKFI-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495411) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495411
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)ccc1N(C)C
InChIInChI=1S/C24H31N3O3/c1-17-14-20(8-9-22(17)25(2)3)23(28)26(4)16-18-6-5-7-21(15-18)27-12-10-19(11-13-27)24(29)30/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,29,30)
InChIKeyVFRXLWZMXFUKFI-UHFFFAOYSA-N
XLogP3.63
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
N-[(3-bromophenyl)methyl]-4-hydroxy-N,3-dimethylbenzamide
CID 103956433
3-(dimethylamino)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 24551926

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495411) is 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is Cc1cc(C(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)ccc1N(C)C.
What is the InChIKey of 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is VFRXLWZMXFUKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-14-20(8-9-22(17)25(2)3)23(28)26(4)16-18-6-5-7-21(15-18)27-12-10-19(11-13-27)24(29)30/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,29,30).
What are the key properties of 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).