1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane

C18H29N3 — CID 63155146

IUPAC1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(c3ccccc3)CCNCC2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-5-13-21(15-14-20)16-18(8-10-19-11-9-18)17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyKNSBNCSJVFAIKH-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.95
Rot. Bonds3

About 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane

1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane (PubChem CID 63155146) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane
PubChem CID63155146
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane
SMILESCN1CCCN(CC2(c3ccccc3)CCNCC2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-5-13-21(15-14-20)16-18(8-10-19-11-9-18)17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3
InChIKeyKNSBNCSJVFAIKH-UHFFFAOYSA-N
XLogP1.95
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane (CID 63155146) is 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane is CN1CCCN(CC2(c3ccccc3)CCNCC2)CC1.
What is the InChIKey of 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane?
The InChIKey is KNSBNCSJVFAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-20-12-5-13-21(15-14-20)16-18(8-10-19-11-9-18)17-6-3-2-4-7-17/h2-4,6-7,19H,5,8-16H2,1H3.
What are the key properties of 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane?
1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane has a molecular weight of 287.45 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 63155146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).