(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride

C23H39Cl2N3O — CID 164904784

IUPAC(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-17(2)21-9-4-18(3)14-22(21)23(27)25-15-19-5-7-20(8-6-19)16-26-12-10-24-11-13-26;;/h5-8,17-18,21-22,24H,4,9-16H2,1-3H3,(H,25,27);2*1H/t18-,21+,22-;;/m1../s1
InChIKeyIDHCYNOUNARCQW-ROTIRDOASA-N
MW444.49 g/mol
LogP4.26
Rot. Bonds6

About (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride

(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride (PubChem CID 164904784) has the molecular formula C23H39Cl2N3O and a molecular weight of 444.49 g/mol. Its IUPAC name is (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride
PubChem CID164904784
Molecular FormulaC23H39Cl2N3O
Molecular Weight444.49 g/mol
Exact Mass443.25
IUPAC Name(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-17(2)21-9-4-18(3)14-22(21)23(27)25-15-19-5-7-20(8-6-19)16-26-12-10-24-11-13-26;;/h5-8,17-18,21-22,24H,4,9-16H2,1-3H3,(H,25,27);2*1H/t18-,21+,22-;;/m1../s1
InChIKeyIDHCYNOUNARCQW-ROTIRDOASA-N
XLogP4.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 164904741
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(1R,2S,5R)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 164904811
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(1R,2S,5R)-5-methyl-2-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 164904797
(1R,2S,5R)-5-methyl-2-propan-2-yl-N-[(4-sulfamoylphenyl)methyl]cyclohexane-1-carboxamide
CID 59860935
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(1R,2S,5R)-N-[(2,3-difluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992353
cis-(1S,2R)-N-[[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 99845322

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride (CID 164904784) is (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCc1ccc(CN2CCNCC2)cc1.Cl.Cl.
What is the InChIKey of (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is IDHCYNOUNARCQW-ROTIRDOASA-N. The full InChI is InChI=1S/C23H37N3O.2ClH/c1-17(2)21-9-4-18(3)14-22(21)23(27)25-15-19-5-7-20(8-6-19)16-26-12-10-24-11-13-26;;/h5-8,17-18,21-22,24H,4,9-16H2,1-3H3,(H,25,27);2*1H/t18-,21+,22-;;/m1../s1.
What are the key properties of (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride?
(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 444.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 164904784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).