1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane

C19H35N3 — CID 122153129

IUPAC1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane
SMILESCCN1CCC(N2CCCN(CC3=CCCCC3)CC2)CC1
InChIInChI=1S/C19H35N3/c1-2-20-13-9-19(10-14-20)22-12-6-11-21(15-16-22)17-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3
InChIKeyFCBOBMHBEIZIOZ-UHFFFAOYSA-N
MW305.51 g/mol
LogP2.98
Rot. Bonds4

About 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane

1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane (PubChem CID 122153129) has the molecular formula C19H35N3 and a molecular weight of 305.51 g/mol. Its IUPAC name is 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane
PubChem CID122153129
Molecular FormulaC19H35N3
Molecular Weight305.51 g/mol
Exact Mass305.28
IUPAC Name1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane
SMILESCCN1CCC(N2CCCN(CC3=CCCCC3)CC2)CC1
InChIInChI=1S/C19H35N3/c1-2-20-13-9-19(10-14-20)22-12-6-11-21(15-16-22)17-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3
InChIKeyFCBOBMHBEIZIOZ-UHFFFAOYSA-N
XLogP2.98
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane?
The IUPAC name of 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane (CID 122153129) is 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane is CCN1CCC(N2CCCN(CC3=CCCCC3)CC2)CC1.
What is the InChIKey of 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane?
The InChIKey is FCBOBMHBEIZIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3/c1-2-20-13-9-19(10-14-20)22-12-6-11-21(15-16-22)17-18-7-4-3-5-8-18/h7,19H,2-6,8-17H2,1H3.
What are the key properties of 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane?
1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane has a molecular weight of 305.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-ylmethyl)-4-(1-ethylpiperidin-4-yl)-1,4-diazepane is sourced from PubChem (CID 122153129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).