2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one

C18H18ClN3O — CID 135808290

IUPAC2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-2-22(11-13-7-3-5-9-15(13)19)12-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10H,2,11-12H2,1H3,(H,20,21,23)
InChIKeyNEAHUIHPZYRZDN-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.60
Rot. Bonds5

About 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one

2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135808290) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
PubChem CID135808290
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-2-22(11-13-7-3-5-9-15(13)19)12-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10H,2,11-12H2,1H3,(H,20,21,23)
InChIKeyNEAHUIHPZYRZDN-UHFFFAOYSA-N
XLogP3.60
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135891137
2-[[(3-chloro-1-benzothiophen-2-yl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135777061
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135756515
4-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]benzamide
CID 135926229
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one (CID 135808290) is 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one is CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is NEAHUIHPZYRZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-22(11-13-7-3-5-9-15(13)19)12-17-20-16-10-6-4-8-14(16)18(23)21-17/h3-10H,2,11-12H2,1H3,(H,20,21,23).
What are the key properties of 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one?
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 327.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135808290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).