1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol

C23H41ClN2O — CID 58457606

IUPAC1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN[C@@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H41ClN2O/c1-16(2)21(25-13-22(27)17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-22,25,27H,8,10-15H2,1-6H3/t20-,21+,22?/m1/s1
InChIKeyISHAIUANWGTECB-LKXRKSRJSA-N
MW397.05 g/mol
LogP4.81
Rot. Bonds8

About 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol

1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol (PubChem CID 58457606) has the molecular formula C23H41ClN2O and a molecular weight of 397.05 g/mol. Its IUPAC name is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol
PubChem CID58457606
Molecular FormulaC23H41ClN2O
Molecular Weight397.05 g/mol
Exact Mass396.29
IUPAC Name1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CN[C@@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H41ClN2O/c1-16(2)21(25-13-22(27)17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-22,25,27H,8,10-15H2,1-6H3/t20-,21+,22?/m1/s1
InChIKeyISHAIUANWGTECB-LKXRKSRJSA-N
XLogP4.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol with MolForge

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Related Compounds

2-[[3-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]methylamino]butan-1-ol
CID 58457282
2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethanol
CID 58457314
(3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol
CID 58457574
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 58457640
2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol
CID 58457722
(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol
CID 58457742
(2R,3S)-4-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-(cyclopentylmethylamino)butan-2-ol
CID 58457790
[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]hexan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]methanol
CID 58457827
1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-2-methylpropan-2-ol
CID 58457859
(2S)-3-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-2-(cyclopentylmethylamino)propan-1-ol
CID 58457899
(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol
CID 58457914
4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol
CID 58457973

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol?
The IUPAC name of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol (CID 58457606) is 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol is CC(C)C(O)CN[C@@H](CN1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol?
The InChIKey is ISHAIUANWGTECB-LKXRKSRJSA-N. The full InChI is InChI=1S/C23H41ClN2O/c1-16(2)21(25-13-22(27)17(3)4)14-26-12-11-20(23(5,6)15-26)18-7-9-19(24)10-8-18/h7,9,16-17,20-22,25,27H,8,10-15H2,1-6H3/t20-,21+,22?/m1/s1.
What are the key properties of 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol?
1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol has a molecular weight of 397.05 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]-3-methylbutan-2-ol is sourced from PubChem (CID 58457606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).