2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C23H29ClN4O2 — CID 135674363

IUPAC2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC(C)(C(=O)N1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKeyPESFZHBYDNVCKA-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.68
Rot. Bonds4

About 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135674363) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135674363
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC(C)(C(=O)N1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29)
InChIKeyPESFZHBYDNVCKA-UHFFFAOYSA-N
XLogP3.68
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135674363) is 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CC(C)(C(=O)N1CCC(Nc2nc3c(c(=O)[nH]2)CCCC3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is PESFZHBYDNVCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-23(2,15-7-9-16(24)10-8-15)21(30)28-13-11-17(12-14-28)25-22-26-19-6-4-3-5-18(19)20(29)27-22/h7-10,17H,3-6,11-14H2,1-2H3,(H2,25,26,27,29).
What are the key properties of 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 428.96 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135674363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).