1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane

C18H28N2 — CID 64857077

IUPAC1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
SMILESc1ccc(C2CN(CC3CCCCC3)CCCN2)cc1
InChIInChI=1S/C18H28N2/c1-3-8-16(9-4-1)14-20-13-7-12-19-18(15-20)17-10-5-2-6-11-17/h2,5-6,10-11,16,18-19H,1,3-4,7-9,12-15H2
InChIKeySTIIAEULUSJPDT-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.60
Rot. Bonds3

About 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane

1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane (PubChem CID 64857077) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
PubChem CID64857077
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
SMILESc1ccc(C2CN(CC3CCCCC3)CCCN2)cc1
InChIInChI=1S/C18H28N2/c1-3-8-16(9-4-1)14-20-13-7-12-19-18(15-20)17-10-5-2-6-11-17/h2,5-6,10-11,16,18-19H,1,3-4,7-9,12-15H2
InChIKeySTIIAEULUSJPDT-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 152932
Benzhydrylpiperazine
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Benzathine
CID 8793
Amphetaminil
CID 28615
Norbenzphetamine
CID 102554
1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, hydrochloride (1:2)
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N-Benzylethylenediamine
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Amn082
CID 1894361
N-Benzylamphetamine
CID 10149140

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane (CID 64857077) is 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane is c1ccc(C2CN(CC3CCCCC3)CCCN2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane?
The InChIKey is STIIAEULUSJPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-3-8-16(9-4-1)14-20-13-7-12-19-18(15-20)17-10-5-2-6-11-17/h2,5-6,10-11,16,18-19H,1,3-4,7-9,12-15H2.
What are the key properties of 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane?
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane has a molecular weight of 272.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64857077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).