2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole

C28H38N4O2 — CID 158767798

IUPAC2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
SMILESC.CN1CCCN(c2nc3ccccc3o2)CC1.c1ccc2oc(CC3CCCCC3)nc2c1
InChIInChI=1S/C14H17NO.C13H17N3O.CH4/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14;1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13;/h4-5,8-9,11H,1-3,6-7,10H2;2-3,5-6H,4,7-10H2,1H3;1H4
InChIKeyIPMAEOWJTCWVKD-UHFFFAOYSA-N
MW462.64 g/mol
LogP6.56
Rot. Bonds3

About 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole

2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole (PubChem CID 158767798) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
PubChem CID158767798
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
SMILESC.CN1CCCN(c2nc3ccccc3o2)CC1.c1ccc2oc(CC3CCCCC3)nc2c1
InChIInChI=1S/C14H17NO.C13H17N3O.CH4/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14;1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13;/h4-5,8-9,11H,1-3,6-7,10H2;2-3,5-6H,4,7-10H2,1H3;1H4
InChIKeyIPMAEOWJTCWVKD-UHFFFAOYSA-N
XLogP6.56
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 171912728
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
CID 62586348
4-(1,3-benzoxazol-2-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 162631918
1-[(3S,6R)-3-amino-6-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]azepan-1-yl]ethanone;dihydrochloride
CID 166600288
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide
CID 159858627
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpiperidine-3-carboxamide
CID 91766973
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole (CID 158767798) is 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole is C.CN1CCCN(c2nc3ccccc3o2)CC1.c1ccc2oc(CC3CCCCC3)nc2c1.
What is the InChIKey of 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole?
The InChIKey is IPMAEOWJTCWVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO.C13H17N3O.CH4/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14;1-15-7-4-8-16(10-9-15)13-14-11-5-2-3-6-12(11)17-13;/h4-5,8-9,11H,1-3,6-7,10H2;2-3,5-6H,4,7-10H2,1H3;1H4.
What are the key properties of 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole?
2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole has a molecular weight of 462.64 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 158767798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).