4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C48H90N6O7 — CID 170852551

IUPAC4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCC1(C)CC(N)CC(C)(CN)C1.NC1CCC(CC2CCC(N)CC2)CC1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO
InChIInChI=1S/C15H22N2O2.C13H26N2.C10H22N2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h12-15H,1-9H2;10-13H,1-9,14-15H2;8H,4-7,11-12H2,1-3H3;1-5H2;5-6H,1-4H2
InChIKeyQZANQQRQUQEPQW-UHFFFAOYSA-N
MW863.28 g/mol
LogP7.16
Rot. Bonds11

About 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 170852551) has the molecular formula C48H90N6O7 and a molecular weight of 863.28 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID170852551
Molecular FormulaC48H90N6O7
Molecular Weight863.28 g/mol
Exact Mass862.69
IUPAC Name4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCC1(C)CC(N)CC(C)(CN)C1.NC1CCC(CC2CCC(N)CC2)CC1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO
InChIInChI=1S/C15H22N2O2.C13H26N2.C10H22N2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h12-15H,1-9H2;10-13H,1-9,14-15H2;8H,4-7,11-12H2,1-3H3;1-5H2;5-6H,1-4H2
InChIKeyQZANQQRQUQEPQW-UHFFFAOYSA-N
XLogP7.16
TPSA238.93 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500863.28
LogP ≤ 57.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The IUPAC name of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 170852551) is 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is CC1(C)CC(N)CC(C)(CN)C1.NC1CCC(CC2CCC(N)CC2)CC1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.OCCOCCO.
What is the InChIKey of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is QZANQQRQUQEPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C13H26N2.C10H22N2.C6H10O2.C4H10O3/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6;5-1-3-7-4-2-6/h12-15H,1-9H2;10-13H,1-9,14-15H2;8H,4-7,11-12H2,1-3H3;1-5H2;5-6H,1-4H2.
What are the key properties of 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 863.28 g/mol, XLogP of 7.16, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is sourced from PubChem (CID 170852551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).