1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane

C18H29N3 — CID 64948938

IUPAC1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(c3ccccc3)C2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-8-16(9-13-20)14-21-11-5-10-19-18(15-21)17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3
InChIKeyDLNQFVHYSHCBRC-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.36
Rot. Bonds3

About 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane

1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane (PubChem CID 64948938) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
PubChem CID64948938
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
SMILESCN1CCC(CN2CCCNC(c3ccccc3)C2)CC1
InChIInChI=1S/C18H29N3/c1-20-12-8-16(9-13-20)14-21-11-5-10-19-18(15-21)17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3
InChIKeyDLNQFVHYSHCBRC-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
1-(2-methylsulfonylethyl)-3-phenyl-1,4-diazepane
CID 64857272
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733330
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
CID 64859236
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
3-phenyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
CID 106294194
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64857270
3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64859407
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
CID 114532416
1-[(5-methylpyrazin-2-yl)methyl]-3-phenyl-1,4-diazepane
CID 64949388

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane (CID 64948938) is 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane is CN1CCC(CN2CCCNC(c3ccccc3)C2)CC1.
What is the InChIKey of 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane?
The InChIKey is DLNQFVHYSHCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-20-12-8-16(9-13-20)14-21-11-5-10-19-18(15-21)17-6-3-2-4-7-17/h2-4,6-7,16,18-19H,5,8-15H2,1H3.
What are the key properties of 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane?
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane has a molecular weight of 287.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64948938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).