2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one

C27H28ClN3O3 — CID 135670630

IUPAC2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)CC(O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28ClN3O3/c1-2-31(17-25-29-24-15-21(28)13-14-23(24)27(33)30-25)16-22(32)18-34-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,22,26,32H,2,16-18H2,1H3,(H,29,30,33)
InChIKeyAWJJLTUWXUNQHD-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.57
Rot. Bonds10

About 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one

2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 135670630) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID135670630
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)CC(O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28ClN3O3/c1-2-31(17-25-29-24-15-21(28)13-14-23(24)27(33)30-25)16-22(32)18-34-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,22,26,32H,2,16-18H2,1H3,(H,29,30,33)
InChIKeyAWJJLTUWXUNQHD-UHFFFAOYSA-N
XLogP4.57
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]-propylamino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135879073
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-phenylbutanamide
CID 135903797
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenoxybutanamide
CID 135875186
(2R)-1-benzhydryloxy-3-(diethylamino)propan-2-ol
CID 2327359
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
CID 167913239
1-[[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 135886996
7-chloro-2-[[ethyl(quinolin-8-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135875268
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
2-benzoyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylbenzamide
CID 135854786
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 135550205
N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 135512409

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one (CID 135670630) is 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)CC(O)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is AWJJLTUWXUNQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-2-31(17-25-29-24-15-21(28)13-14-23(24)27(33)30-25)16-22(32)18-34-26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,22,26,32H,2,16-18H2,1H3,(H,29,30,33).
What are the key properties of 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one?
2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 477.99 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-benzhydryloxy-2-hydroxypropyl)-ethylamino]methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 135670630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).