1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane

C19H25N3 — CID 50960676

IUPAC1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(CCc3ccccc3)CC2)ccn1
InChIInChI=1S/C19H25N3/c1-17-16-19(8-10-20-17)22-12-5-11-21(14-15-22)13-9-18-6-3-2-4-7-18/h2-4,6-8,10,16H,5,9,11-15H2,1H3
InChIKeyRZTWXRGFWKUFBN-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.14
Rot. Bonds4

About 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane

1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane (PubChem CID 50960676) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane
PubChem CID50960676
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(CCc3ccccc3)CC2)ccn1
InChIInChI=1S/C19H25N3/c1-17-16-19(8-10-20-17)22-12-5-11-21(14-15-22)13-9-18-6-3-2-4-7-18/h2-4,6-8,10,16H,5,9,11-15H2,1H3
InChIKeyRZTWXRGFWKUFBN-UHFFFAOYSA-N
XLogP3.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane?
The IUPAC name of 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane (CID 50960676) is 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane is Cc1cc(N2CCCN(CCc3ccccc3)CC2)ccn1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane?
The InChIKey is RZTWXRGFWKUFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c1-17-16-19(8-10-20-17)22-12-5-11-21(14-15-22)13-9-18-6-3-2-4-7-18/h2-4,6-8,10,16H,5,9,11-15H2,1H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane?
1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane has a molecular weight of 295.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)-4-(2-phenylethyl)-1,4-diazepane is sourced from PubChem (CID 50960676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).