N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide

C17H26N4O2 — CID 135003764

IUPACN-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide
SMILES[C-]#[N+]CCCC([N+]#[C-])NC(=O)C1(N2CCOCC2)CCCCC1
InChIInChI=1S/C17H26N4O2/c1-18-10-6-7-15(19-2)20-16(22)17(8-4-3-5-9-17)21-11-13-23-14-12-21/h15H,3-14H2,(H,20,22)
InChIKeyXWJFAQXBTNOUNX-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.08
Rot. Bonds6

About N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide

N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide (PubChem CID 135003764) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide
PubChem CID135003764
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide
SMILES[C-]#[N+]CCCC([N+]#[C-])NC(=O)C1(N2CCOCC2)CCCCC1
InChIInChI=1S/C17H26N4O2/c1-18-10-6-7-15(19-2)20-16(22)17(8-4-3-5-9-17)21-11-13-23-14-12-21/h15H,3-14H2,(H,20,22)
InChIKeyXWJFAQXBTNOUNX-UHFFFAOYSA-N
XLogP2.08
TPSA50.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide?
The IUPAC name of N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide (CID 135003764) is N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide?
The canonical SMILES for N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide is [C-]#[N+]CCCC([N+]#[C-])NC(=O)C1(N2CCOCC2)CCCCC1.
What is the InChIKey of N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide?
The InChIKey is XWJFAQXBTNOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-18-10-6-7-15(19-2)20-16(22)17(8-4-3-5-9-17)21-11-13-23-14-12-21/h15H,3-14H2,(H,20,22).
What are the key properties of N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide?
N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diisocyanobutyl)-1-morpholin-4-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 135003764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).