4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide

C22H42N4O2 — CID 55912269

IUPAC4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)CN1CCOC(CNC(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C22H42N4O2/c1-19(2)16-25-13-14-28-21(18-25)15-23-22(27)26-10-6-9-24(11-12-26)17-20-7-4-3-5-8-20/h19-21H,3-18H2,1-2H3,(H,23,27)
InChIKeyYRRAWWISXOZCFL-UHFFFAOYSA-N
MW394.60 g/mol
LogP2.64
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 55912269) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID55912269
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC Name4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)CN1CCOC(CNC(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C22H42N4O2/c1-19(2)16-25-13-14-28-21(18-25)15-23-22(27)26-10-6-9-24(11-12-26)17-20-7-4-3-5-8-20/h19-21H,3-18H2,1-2H3,(H,23,27)
InChIKeyYRRAWWISXOZCFL-UHFFFAOYSA-N
XLogP2.64
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide (CID 55912269) is 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide is CC(C)CN1CCOC(CNC(=O)N2CCCN(CC3CCCCC3)CC2)C1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YRRAWWISXOZCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-19(2)16-25-13-14-28-21(18-25)15-23-22(27)26-10-6-9-24(11-12-26)17-20-7-4-3-5-8-20/h19-21H,3-18H2,1-2H3,(H,23,27).
What are the key properties of 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55912269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).