N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

C34H39N5O5 — CID 24789669

IUPACN-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C34H39N5O5/c1-2-44-28-16-14-26(15-17-28)36-32(41)24-39-30-12-7-6-11-29(30)33(42)38(34(39)43)20-8-13-31(40)35-27-18-21-37(22-19-27)23-25-9-4-3-5-10-25/h3-7,9-12,14-17,27H,2,8,13,18-24H2,1H3,(H,35,40)(H,36,41)
InChIKeyGQLMUCPBCNSBFY-UHFFFAOYSA-N
MW597.72 g/mol
LogP3.76
Rot. Bonds12

About N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 24789669) has the molecular formula C34H39N5O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
PubChem CID24789669
Molecular FormulaC34H39N5O5
Molecular Weight597.72 g/mol
Exact Mass597.30
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C34H39N5O5/c1-2-44-28-16-14-26(15-17-28)36-32(41)24-39-30-12-7-6-11-29(30)33(42)38(34(39)43)20-8-13-31(40)35-27-18-21-37(22-19-27)23-25-9-4-3-5-10-25/h3-7,9-12,14-17,27H,2,8,13,18-24H2,1H3,(H,35,40)(H,36,41)
InChIKeyGQLMUCPBCNSBFY-UHFFFAOYSA-N
XLogP3.76
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 24789669) is N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is CCOc1ccc(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The InChIKey is GQLMUCPBCNSBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5/c1-2-44-28-16-14-26(15-17-28)36-32(41)24-39-30-12-7-6-11-29(30)33(42)38(34(39)43)20-8-13-31(40)35-27-18-21-37(22-19-27)23-25-9-4-3-5-10-25/h3-7,9-12,14-17,27H,2,8,13,18-24H2,1H3,(H,35,40)(H,36,41).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide?
N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 597.72 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 24789669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).