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

C28H48ClN3O — CID 58457333

IUPACN'-[(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
SMILESCOCC1CC=CCC1CNCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C28H48ClN3O/c1-21(2)27(31-20-30-16-23-8-6-7-9-24(23)18-33-5)17-32-15-14-26(28(3,4)19-32)22-10-12-25(29)13-11-22/h6-7,10,12,21,23-24,26-27,30-31H,8-9,11,13-20H2,1-5H3/t23?,24?,26?,27-/m0/s1
InChIKeyNQGLTHIACDCQJB-ADUJOEHUSA-N
MW478.17 g/mol
LogP5.57
Rot. Bonds11

About 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

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 (PubChem CID 58457333) has the molecular formula C28H48ClN3O and a molecular weight of 478.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID58457333
Molecular FormulaC28H48ClN3O
Molecular Weight478.17 g/mol
Exact Mass477.35
IUPAC NameN'-[(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
SMILESCOCC1CC=CCC1CNCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C28H48ClN3O/c1-21(2)27(31-20-30-16-23-8-6-7-9-24(23)18-33-5)17-32-15-14-26(28(3,4)19-32)22-10-12-25(29)13-11-22/h6-7,10,12,21,23-24,26-27,30-31H,8-9,11,13-20H2,1-5H3/t23?,24?,26?,27-/m0/s1
InChIKeyNQGLTHIACDCQJB-ADUJOEHUSA-N
XLogP5.57
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.17
LogP ≤ 55.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine
CID 58457284
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine
CID 58457546
(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine
CID 58457559
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
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
N'-[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-[[4-(methoxymethyl)cyclohexyl]methyl]methanediamine
CID 58457975
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pentan-2-amine;methane;tetrahydrate
CID 157830641
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
4-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methylamino]butan-1-ol;methane;tetrahydrate
CID 161271063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1CC=CCC1CNCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is NQGLTHIACDCQJB-ADUJOEHUSA-N. The full InChI is InChI=1S/C28H48ClN3O/c1-21(2)27(31-20-30-16-23-8-6-7-9-24(23)18-33-5)17-32-15-14-26(28(3,4)19-32)22-10-12-25(29)13-11-22/h6-7,10,12,21,23-24,26-27,30-31H,8-9,11,13-20H2,1-5H3/t23?,24?,26?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.17 g/mol, XLogP of 5.57, 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-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 is sourced from PubChem (CID 58457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).