N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine

C47H82N2O — CID 140503086

IUPACN-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine
SMILESCOC1CCC(N(C2CCCCC2)C2CCC(/C=C/C3CCC(C4CCC(N(C5CCC(C)CC5)C5CCC(C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C47H82N2O/c1-35-9-23-42(24-10-35)49(43-25-11-36(2)12-26-43)45-29-21-40(22-30-45)39-19-15-37(16-20-39)13-14-38-17-27-44(28-18-38)48(41-7-5-4-6-8-41)46-31-33-47(50-3)34-32-46/h13-14,35-47H,4-12,15-34H2,1-3H3/b14-13+
InChIKeyWBMVWZGIIHMMCI-BUHFOSPRSA-N
MW691.19 g/mol
LogP12.52
Rot. Bonds10

About N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine

N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine (PubChem CID 140503086) has the molecular formula C47H82N2O and a molecular weight of 691.19 g/mol. Its IUPAC name is N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine
PubChem CID140503086
Molecular FormulaC47H82N2O
Molecular Weight691.19 g/mol
Exact Mass690.64
IUPAC NameN-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine
SMILESCOC1CCC(N(C2CCCCC2)C2CCC(/C=C/C3CCC(C4CCC(N(C5CCC(C)CC5)C5CCC(C)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C47H82N2O/c1-35-9-23-42(24-10-35)49(43-25-11-36(2)12-26-43)45-29-21-40(22-30-45)39-19-15-37(16-20-39)13-14-38-17-27-44(28-18-38)48(41-7-5-4-6-8-41)46-31-33-47(50-3)34-32-46/h13-14,35-47H,4-12,15-34H2,1-3H3/b14-13+
InChIKeyWBMVWZGIIHMMCI-BUHFOSPRSA-N
XLogP12.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine with MolForge

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Related Compounds

N-[4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine
CID 140503123
N,N-dicyclohexyl-4-[(E)-2-[4-[4-(dicyclohexylamino)cyclohexyl]cyclohexyl]ethenyl]cyclohexan-1-amine
CID 140503095
1-methoxy-4-(4-methylcyclohexyl)cycloheptane
CID 130462304
[4-[2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl] 2-methylprop-2-enoate
CID 140571106
1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550217
6-[4-[(E)-2-[4-[bis(4-methylcyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]-N,N-bis(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-amine
CID 140503090
1-methoxy-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-prop-2-enylcyclohexyl)cyclohexane;1-prop-1-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane;1-prop-2-enyl-4-(4-prop-2-enylcyclohexyl)cyclohexane
CID 159873828
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 59938787
N-cyclohexyl-4-(4-methylcyclohexyl)-N-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164986063
1-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane;molecular hydrogen
CID 158561859
methane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 159017755
[4-[4-[cyclohexyl-(4-cyclohexylcyclohexyl)amino]cyclohexyl]cyclohexyl] 2-methylprop-2-enoate
CID 140571076

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine?
The IUPAC name of N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine (CID 140503086) is N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine.
What is the SMILES notation for N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine?
The canonical SMILES for N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine is COC1CCC(N(C2CCCCC2)C2CCC(/C=C/C3CCC(C4CCC(N(C5CCC(C)CC5)C5CCC(C)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine?
The InChIKey is WBMVWZGIIHMMCI-BUHFOSPRSA-N. The full InChI is InChI=1S/C47H82N2O/c1-35-9-23-42(24-10-35)49(43-25-11-36(2)12-26-43)45-29-21-40(22-30-45)39-19-15-37(16-20-39)13-14-38-17-27-44(28-18-38)48(41-7-5-4-6-8-41)46-31-33-47(50-3)34-32-46/h13-14,35-47H,4-12,15-34H2,1-3H3/b14-13+.
What are the key properties of N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine?
N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine has a molecular weight of 691.19 g/mol, XLogP of 12.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(E)-2-[4-[cyclohexyl-(4-methoxycyclohexyl)amino]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine is sourced from PubChem (CID 140503086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).