1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide

C33H45N5O2 — CID 88621114

IUPAC1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(N(C)C)CCN(CC(O)C(NCc2ccccc2)NCc2ccccc2)CC1
InChIInChI=1S/C33H45N5O2/c1-25-12-11-13-26(2)30(25)36-32(40)33(37(3)4)18-20-38(21-19-33)24-29(39)31(34-22-27-14-7-5-8-15-27)35-23-28-16-9-6-10-17-28/h5-17,29,31,34-35,39H,18-24H2,1-4H3,(H,36,40)
InChIKeyPHWMSBDWOQWNMY-UHFFFAOYSA-N
MW543.76 g/mol
LogP3.90
Rot. Bonds12

About 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide

1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 88621114) has the molecular formula C33H45N5O2 and a molecular weight of 543.76 g/mol. Its IUPAC name is 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
PubChem CID88621114
Molecular FormulaC33H45N5O2
Molecular Weight543.76 g/mol
Exact Mass543.36
IUPAC Name1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(N(C)C)CCN(CC(O)C(NCc2ccccc2)NCc2ccccc2)CC1
InChIInChI=1S/C33H45N5O2/c1-25-12-11-13-26(2)30(25)36-32(40)33(37(3)4)18-20-38(21-19-33)24-29(39)31(34-22-27-14-7-5-8-15-27)35-23-28-16-9-6-10-17-28/h5-17,29,31,34-35,39H,18-24H2,1-4H3,(H,36,40)
InChIKeyPHWMSBDWOQWNMY-UHFFFAOYSA-N
XLogP3.90
TPSA79.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380055
1-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380293
benzyl 4-[(2-chloro-6-methylphenyl)carbamoyl]-4-(dimethylamino)piperidine-1-carboxylate
CID 70380131
acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
CID 70380121
4-[benzyl(ethyl)amino]-N-(2,6-dimethylphenyl)-1-propan-2-ylpiperidine-4-carboxamide
CID 70380263
1-(2-aminocyclohexyl)-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 70380203
ethyl 4-[acetyl(benzyl)amino]-4-[(2,6-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 70380170
1-benzyl-3-(2,6-dimethylphenyl)urea
CID 2823182
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]acetamide
CID 45281353
1-[acetyl(methyl)amino]-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
CID 830885
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(4-methoxyphenyl)propyl]piperazin-1-yl]acetamide
CID 12052935

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide (CID 88621114) is 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide is Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN(CC(O)C(NCc2ccccc2)NCc2ccccc2)CC1.
What is the InChIKey of 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is PHWMSBDWOQWNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O2/c1-25-12-11-13-26(2)30(25)36-32(40)33(37(3)4)18-20-38(21-19-33)24-29(39)31(34-22-27-14-7-5-8-15-27)35-23-28-16-9-6-10-17-28/h5-17,29,31,34-35,39H,18-24H2,1-4H3,(H,36,40).
What are the key properties of 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide?
1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 543.76 g/mol, XLogP of 3.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(benzylamino)-2-hydroxypropyl]-4-(dimethylamino)-N-(2,6-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 88621114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).