(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

C18H25N3O — CID 91902394

IUPAC(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H25N3O/c22-18(17-19-10-4-5-11-20-17)21-12-8-16(9-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,20)
InChIKeyCTGGERZGJRJUOM-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.25
Rot. Bonds3

About (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone

(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (PubChem CID 91902394) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
PubChem CID91902394
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
SMILESO=C(C1=NCCCCN1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H25N3O/c22-18(17-19-10-4-5-11-20-17)21-12-8-16(9-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,20)
InChIKeyCTGGERZGJRJUOM-UHFFFAOYSA-N
XLogP2.25
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenylpyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone
CID 91902392
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
[2-(4-benzylpiperidin-1-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 1441062
(4-benzylpiperidin-1-yl)-(4,5-dimethyl-1H-pyrazol-3-yl)methanone
CID 110855772
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
[4-(benzylamino)-2-pyridinyl]-(4-benzylpiperidin-1-yl)methanone
CID 109209814
azepan-1-yl-[2-(4-benzylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 109264112
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
(4-benzylpiperidin-1-yl)-[4-(N-methylanilino)-2-pyridinyl]methanone
CID 109217921

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone (CID 91902394) is (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is O=C(C1=NCCCCN1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
The InChIKey is CTGGERZGJRJUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c22-18(17-19-10-4-5-11-20-17)21-12-8-16(9-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,20).
What are the key properties of (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone?
(4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone has a molecular weight of 299.42 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)methanone is sourced from PubChem (CID 91902394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).