N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine

C23H44ClN3O — CID 58457831

IUPACN'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine
SMILESCCOCCNCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H44ClN3O/c1-6-28-14-12-25-17-26-22(18(2)3)15-27-13-11-21(23(4,5)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26H,6-8,10-17H2,1-5H3/t19?,21?,22-/m0/s1
InChIKeyWEGCLSLCBGDNIC-VTLFHKLASA-N
MW414.08 g/mol
LogP4.46
Rot. Bonds11

About N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine

N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine (PubChem CID 58457831) has the molecular formula C23H44ClN3O and a molecular weight of 414.08 g/mol. Its IUPAC name is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine.

Molecular Properties

Compound NameN'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine
PubChem CID58457831
Molecular FormulaC23H44ClN3O
Molecular Weight414.08 g/mol
Exact Mass413.32
IUPAC NameN'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine
SMILESCCOCCNCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H44ClN3O/c1-6-28-14-12-25-17-26-22(18(2)3)15-27-13-11-21(23(4,5)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26H,6-8,10-17H2,1-5H3/t19?,21?,22-/m0/s1
InChIKeyWEGCLSLCBGDNIC-VTLFHKLASA-N
XLogP4.46
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 54.46
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine
CID 58457292
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
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine
CID 58457517
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine
CID 58457554
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
(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
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-(2-methoxyethoxy)ethyl]-3-methylbutan-2-amine
CID 58457862
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
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[(6-morpholin-4-ylpiperidin-3-yl)methyl]butan-2-amine;methane;trihydrate
CID 157194300
N-[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N'-(1-methoxy-2-methylpropan-2-yl)methanediamine;methane;tetrahydrate
CID 158179875
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methyl]butan-2-amine;methane;tetrahydrate
CID 159197955
(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;methane;trihydrate
CID 159276707

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine?
The IUPAC name of 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) is N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine.
What is the SMILES notation for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine?
The canonical SMILES for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine is CCOCCNCN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine?
The InChIKey is WEGCLSLCBGDNIC-VTLFHKLASA-N. The full InChI is InChI=1S/C23H44ClN3O/c1-6-28-14-12-25-17-26-22(18(2)3)15-27-13-11-21(23(4,5)16-27)19-7-9-20(24)10-8-19/h9,18-19,21-22,25-26H,6-8,10-17H2,1-5H3/t19?,21?,22-/m0/s1.
What are the key properties of N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine?
N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine has a molecular weight of 414.08 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(2-ethoxyethyl)methanediamine is sourced from PubChem (CID 58457831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).