4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol

C23H44ClN3O — CID 58457973

IUPAC4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCNCCCCO
InChIInChI=1S/C23H44ClN3O/c1-18(2)22(26-17-25-12-5-6-14-28)15-27-13-11-21(23(3,4)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26,28H,5-8,10-17H2,1-4H3/t19?,21?,22-/m0/s1
InChIKeyJAKWXBNLGOAMRV-VTLFHKLASA-N
MW414.08 g/mol
LogP4.19
Rot. Bonds11

About 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol

4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol (PubChem CID 58457973) has the molecular formula C23H44ClN3O and a molecular weight of 414.08 g/mol. Its IUPAC name is 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol
PubChem CID58457973
Molecular FormulaC23H44ClN3O
Molecular Weight414.08 g/mol
Exact Mass413.32
IUPAC Name4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol
SMILESCC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCNCCCCO
InChIInChI=1S/C23H44ClN3O/c1-18(2)22(26-17-25-12-5-6-14-28)15-27-13-11-21(23(3,4)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26,28H,5-8,10-17H2,1-4H3/t19?,21?,22-/m0/s1
InChIKeyJAKWXBNLGOAMRV-VTLFHKLASA-N
XLogP4.19
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol with MolForge

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Related Compounds

N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine
CID 58457333
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
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine
CID 58457607
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine
CID 58457831
(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol
CID 58457914
[3-[[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]methyl]cyclohexyl]methanol
CID 58457977
(2R)-1-[(4R)-4-[(1R)-4-chlorocyclohex-3-en-1-yl]-3,3-dimethylpiperidin-1-yl]-2-[[cyclopentyl(hydroxy)methyl]amino]-3-methylbutan-1-ol
CID 118964554
[[(3R)-2-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-3-yl]amino]-cyclopent-3-en-1-ylmethanol
CID 143524883
N'-[(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[6-(methoxymethyl)cyclohex-3-en-1-yl]methyl]methanediamine;methane;tetrahydrate
CID 159028916
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine;methane;tetrahydrate
CID 159477471
(3S)-4-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[(cyclopentylamino)methylamino]butan-2-ol;methane;trihydrate
CID 160764285
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[(propan-2-ylamino)methyl]ethane-1,2-diamine;methane;tetrahydrate
CID 161050554

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol?
The IUPAC name of 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) is 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol?
The canonical SMILES for 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol is CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCNCCCCO.
What is the InChIKey of 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol?
The InChIKey is JAKWXBNLGOAMRV-VTLFHKLASA-N. The full InChI is InChI=1S/C23H44ClN3O/c1-18(2)22(26-17-25-12-5-6-14-28)15-27-13-11-21(23(3,4)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26,28H,5-8,10-17H2,1-4H3/t19?,21?,22-/m0/s1.
What are the key properties of 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol?
4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol has a molecular weight of 414.08 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol is sourced from PubChem (CID 58457973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).