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

C18H18ClN3O — CID 135809073

IUPAC2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O/c1-11(13-6-5-7-14(19)10-13)20-12(2)17-21-16-9-4-3-8-15(16)18(23)22-17/h3-12,20H,1-2H3,(H,21,22,23)/t11-,12-/m1/s1
InChIKeyMSNUNUVPZBDZDY-VXGBXAGGSA-N
MW327.81 g/mol
LogP3.99
Rot. Bonds4

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

2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (PubChem CID 135809073) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
PubChem CID135809073
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN3O/c1-11(13-6-5-7-14(19)10-13)20-12(2)17-21-16-9-4-3-8-15(16)18(23)22-17/h3-12,20H,1-2H3,(H,21,22,23)/t11-,12-/m1/s1
InChIKeyMSNUNUVPZBDZDY-VXGBXAGGSA-N
XLogP3.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809077
2-[1-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-3H-quinazolin-4-one
CID 137303959
2-[(1S)-1-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809496
2-[(1S)-1-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809498
2-[(1R)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751381
2-[(1S)-1-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751377
2-[(1S)-1-[[(S)-(4-methylphenyl)-phenylmethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809538
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-3H-quinazolin-4-one
CID 135726942
2-[(1R)-1-[[(1R)-1-(furan-2-yl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135751357
2-[(1R)-1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767554
2-[(1R)-1-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135767552
2-[(1S)-1-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-3H-quinazolin-4-one
CID 135722505

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one (CID 135809073) is 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is C[C@@H](N[C@H](C)c1nc2ccccc2c(=O)[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
The InChIKey is MSNUNUVPZBDZDY-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-11(13-6-5-7-14(19)10-13)20-12(2)17-21-16-9-4-3-8-15(16)18(23)22-17/h3-12,20H,1-2H3,(H,21,22,23)/t11-,12-/m1/s1.
What are the key properties of 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one has a molecular weight of 327.81 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135809073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).