ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C23H40N4O4 — CID 6452264

IUPACethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESNCCN.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H10O2.C2H8N2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;3-1-2-4/h12-15H,1-9H2;1-5H2;1-4H2
InChIKeyJFBKJIKTUCMBDR-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.17
Rot. Bonds5

About ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 6452264) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Nameethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID6452264
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Nameethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESNCCN.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C6H10O2.C2H8N2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;3-1-2-4/h12-15H,1-9H2;1-5H2;1-4H2
InChIKeyJFBKJIKTUCMBDR-UHFFFAOYSA-N
XLogP3.17
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one with MolForge

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Related Compounds

Butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 62061
Oxepan-2-one--1,1'-methylenebis(4-isocyanatocyclohexane) (1/1)
CID 6452584
3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 6455505
Hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 44147425

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The IUPAC name of ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 6452264) is ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is NCCN.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is JFBKJIKTUCMBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C6H10O2.C2H8N2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-6-4-2-1-3-5-8-6;3-1-2-4/h12-15H,1-9H2;1-5H2;1-4H2.
What are the key properties of ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 436.60 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is sourced from PubChem (CID 6452264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).