N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C27H27N3O4 — CID 135875437

IUPACN-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C27H27N3O4/c1-3-33-23-15-14-20(16-24(23)34-4-2)27(32)30(17-19-10-6-5-7-11-19)18-25-28-22-13-9-8-12-21(22)26(31)29-25/h5-16H,3-4,17-18H2,1-2H3,(H,28,29,31)
InChIKeyHGRTYXQRVCPRQP-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.56
Rot. Bonds9

About N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135875437) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135875437
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C27H27N3O4/c1-3-33-23-15-14-20(16-24(23)34-4-2)27(32)30(17-19-10-6-5-7-11-19)18-25-28-22-13-9-8-12-21(22)26(31)29-25/h5-16H,3-4,17-18H2,1-2H3,(H,28,29,31)
InChIKeyHGRTYXQRVCPRQP-UHFFFAOYSA-N
XLogP4.56
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3,4-dimethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738075
3-ethoxy-N-ethyl-4-(2-methylpropoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135821138
N,N-dibenzyl-3,4-diethoxybenzamide
CID 73441726
N-benzyl-6-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-3-carboxamide
CID 135697704
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063
3-chloro-5-ethoxy-N-ethyl-4-hydroxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 136935245
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738108
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135850117
3-chloro-N-[(4-fluorophenyl)methyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135429004

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135875437) is N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CCOc1ccc(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc1OCC.
What is the InChIKey of N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is HGRTYXQRVCPRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-33-23-15-14-20(16-24(23)34-4-2)27(32)30(17-19-10-6-5-7-11-19)18-25-28-22-13-9-8-12-21(22)26(31)29-25/h5-16H,3-4,17-18H2,1-2H3,(H,28,29,31).
What are the key properties of N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-diethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135875437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).