acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide

C24H39N3O4 — CID 70380121

IUPACacetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
SMILESCC(=O)O.Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C22H35N3O2.C2H4O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26;1-2(3)4/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27);1H3,(H,3,4)/t18-,19-;/m1./s1
InChIKeyPHKJRPGSIBCGRH-STYNFMPRSA-N
MW433.59 g/mol
LogP3.03
Rot. Bonds4

About acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide

acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide (PubChem CID 70380121) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 g/mol. Its IUPAC name is acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Nameacetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
PubChem CID70380121
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Nameacetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
SMILESCC(=O)O.Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C22H35N3O2.C2H4O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26;1-2(3)4/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27);1H3,(H,3,4)/t18-,19-;/m1./s1
InChIKeyPHKJRPGSIBCGRH-STYNFMPRSA-N
XLogP3.03
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide?
The IUPAC name of acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide (CID 70380121) is acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide is CC(=O)O.Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN([C@@H]2CCCC[C@H]2O)CC1.
What is the InChIKey of acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide?
The InChIKey is PHKJRPGSIBCGRH-STYNFMPRSA-N. The full InChI is InChI=1S/C22H35N3O2.C2H4O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26;1-2(3)4/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27);1H3,(H,3,4)/t18-,19-;/m1./s1.
What are the key properties of acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide?
acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide has a molecular weight of 433.59 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 70380121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).