1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol

C19H29Cl2N3O — CID 11349677

IUPAC1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
SMILESCNC[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N3O/c1-22-11-15(14-2-3-18(20)19(21)10-14)4-7-23-12-16(13-23)24-8-5-17(25)6-9-24/h2-3,10,15-17,22,25H,4-9,11-13H2,1H3/t15-/m1/s1
InChIKeyKMXHWBHOFSMJHL-OAHLLOKOSA-N
MW386.37 g/mol
LogP2.83
Rot. Bonds7

About 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol

1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol (PubChem CID 11349677) has the molecular formula C19H29Cl2N3O and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
PubChem CID11349677
Molecular FormulaC19H29Cl2N3O
Molecular Weight386.37 g/mol
Exact Mass385.17
IUPAC Name1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol
SMILESCNC[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H29Cl2N3O/c1-22-11-15(14-2-3-18(20)19(21)10-14)4-7-23-12-16(13-23)24-8-5-17(25)6-9-24/h2-3,10,15-17,22,25H,4-9,11-13H2,1H3/t15-/m1/s1
InChIKeyKMXHWBHOFSMJHL-OAHLLOKOSA-N
XLogP2.83
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;dihydrochloride
CID 69031015
(2S)-2-(3,4-dichlorophenyl)-N-methyl-4-(3-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine;hydrochloride
CID 68977842
1-[1-[3-(4-fluorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol;dihydrochloride
CID 68978228
acetic acid;N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161003459
2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 70197029
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416
(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 20794252
(2S)-2-(3,4-dichlorophenyl)-N'-ethyl-N'-[2-(4-fluoropiperidin-1-yl)ethyl]-N-methylbutane-1,4-diamine
CID 70988296
(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-fluoro-4-methylsulfinylphenyl)piperidin-1-yl]-N-methylbutan-1-amine
CID 70160361
[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 154458634
acetaldehyde;acetic acid;3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide;hydrate
CID 162015798
3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
CID 11584809

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol (CID 11349677) is 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol is CNC[C@@H](CCN1CC(N2CCC(O)CC2)C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol?
The InChIKey is KMXHWBHOFSMJHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29Cl2N3O/c1-22-11-15(14-2-3-18(20)19(21)10-14)4-7-23-12-16(13-23)24-8-5-17(25)6-9-24/h2-3,10,15-17,22,25H,4-9,11-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol?
1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol has a molecular weight of 386.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]azetidin-3-yl]piperidin-4-ol is sourced from PubChem (CID 11349677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).