benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid

C29H35N3O6S — CID 19591394

IUPACbenzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCN(C)NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H27N3O3.C7H8O3S/c1-24(2)23-20(26)22(19-11-7-4-8-12-19)13-15-25(16-14-22)21(27)28-17-18-9-5-3-6-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13-17H2,1-2H3,(H,23,26);2-5H,1H3,(H,8,9,10)
InChIKeyYUWPSANIGRTNHQ-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.19
Rot. Bonds6

About benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid

benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid (PubChem CID 19591394) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
PubChem CID19591394
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Namebenzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid
SMILESCN(C)NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C22H27N3O3.C7H8O3S/c1-24(2)23-20(26)22(19-11-7-4-8-12-19)13-15-25(16-14-22)21(27)28-17-18-9-5-3-6-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13-17H2,1-2H3,(H,23,26);2-5H,1H3,(H,8,9,10)
InChIKeyYUWPSANIGRTNHQ-UHFFFAOYSA-N
XLogP4.19
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2,6-diazaspiro[3.4]octane-6-carboxylate;4-methylbenzenesulfonic acid
CID 138393666
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
benzyl (2R)-2-[(4-phenyl-1-prop-2-enoylpiperidine-4-carbonyl)amino]propanoate
CID 166412679
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
CID 67419760
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
CID 74765222

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid (CID 19591394) is benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid is CN(C)NC(=O)C1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid?
The InChIKey is YUWPSANIGRTNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C7H8O3S/c1-24(2)23-20(26)22(19-11-7-4-8-12-19)13-15-25(16-14-22)21(27)28-17-18-9-5-3-6-10-18;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,13-17H2,1-2H3,(H,23,26);2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid?
benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid has a molecular weight of 553.68 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylaminocarbamoyl)-4-phenylpiperidine-1-carboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19591394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).