2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one

C17H16ClN3O — CID 135809077

IUPAC2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESC[C@@H](NCc1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-11(12-5-4-6-13(18)9-12)19-10-16-20-15-8-3-2-7-14(15)17(22)21-16/h2-9,11,19H,10H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyKJGQSBDOBZTTOM-LLVKDONJSA-N
MW313.79 g/mol
LogP3.43
Rot. Bonds4

About 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one (PubChem CID 135809077) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
PubChem CID135809077
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
SMILESC[C@@H](NCc1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c1-11(12-5-4-6-13(18)9-12)19-10-16-20-15-8-3-2-7-14(15)17(22)21-16/h2-9,11,19H,10H2,1H3,(H,20,21,22)/t11-/m1/s1
InChIKeyKJGQSBDOBZTTOM-LLVKDONJSA-N
XLogP3.43
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073
2-[[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135600134
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
2-[(1-methylsulfinylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136931896
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
2-[[[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]methyl]-3H-quinazolin-4-one
CID 135751472
1-(3-chlorophenyl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664434
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784701
methyl 4-oxo-2-[[1-(4-phenylphenyl)ethylamino]methyl]-3H-quinazoline-7-carboxylate
CID 135997872
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one (CID 135809077) is 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one is C[C@@H](NCc1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one?
The InChIKey is KJGQSBDOBZTTOM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-11(12-5-4-6-13(18)9-12)19-10-16-20-15-8-3-2-7-14(15)17(22)21-16/h2-9,11,19H,10H2,1H3,(H,20,21,22)/t11-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one?
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one has a molecular weight of 313.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).