2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C21H29N3O — CID 135988373

IUPAC2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCN(CC)Cc1ccccc1-c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C21H29N3O/c1-3-14-24(4-2)15-16-10-8-9-11-17(16)20-22-19-13-7-5-6-12-18(19)21(25)23-20/h8-11H,3-7,12-15H2,1-2H3,(H,22,23,25)
InChIKeyXYJLDHQWYDVTFB-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135988373) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135988373
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCCN(CC)Cc1ccccc1-c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C21H29N3O/c1-3-14-24(4-2)15-16-10-8-9-11-17(16)20-22-19-13-7-5-6-12-18(19)21(25)23-20/h8-11H,3-7,12-15H2,1-2H3,(H,22,23,25)
InChIKeyXYJLDHQWYDVTFB-UHFFFAOYSA-N
XLogP3.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135988373) is 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CCCN(CC)Cc1ccccc1-c1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is XYJLDHQWYDVTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-3-14-24(4-2)15-16-10-8-9-11-17(16)20-22-19-13-7-5-6-12-18(19)21(25)23-20/h8-11H,3-7,12-15H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 339.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[ethyl(propyl)amino]methyl]phenyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135988373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).