1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one

C22H35N3O — CID 77086778

IUPAC1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCc1cc(CN2CCC(=O)N(C)CC2)c(C)c(CN2CCCCC2C)c1
InChIInChI=1S/C22H35N3O/c1-17-13-20(15-24-10-8-22(26)23(4)11-12-24)19(3)21(14-17)16-25-9-6-5-7-18(25)2/h13-14,18H,5-12,15-16H2,1-4H3
InChIKeyQDWAFXSNQBAUEN-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.34
Rot. Bonds4

About 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one

1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one (PubChem CID 77086778) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one
PubChem CID77086778
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one
SMILESCc1cc(CN2CCC(=O)N(C)CC2)c(C)c(CN2CCCCC2C)c1
InChIInChI=1S/C22H35N3O/c1-17-13-20(15-24-10-8-22(26)23(4)11-12-24)19(3)21(14-17)16-25-9-6-5-7-18(25)2/h13-14,18H,5-12,15-16H2,1-4H3
InChIKeyQDWAFXSNQBAUEN-UHFFFAOYSA-N
XLogP3.34
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The IUPAC name of 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one (CID 77086778) is 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one is Cc1cc(CN2CCC(=O)N(C)CC2)c(C)c(CN2CCCCC2C)c1.
What is the InChIKey of 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
The InChIKey is QDWAFXSNQBAUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-17-13-20(15-24-10-8-22(26)23(4)11-12-24)19(3)21(14-17)16-25-9-6-5-7-18(25)2/h13-14,18H,5-12,15-16H2,1-4H3.
What are the key properties of 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one?
1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one has a molecular weight of 357.54 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 77086778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).