1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C32H38N6O2 — CID 68940973

IUPAC1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCO)nc2c1
InChIInChI=1S/C32H38N6O2/c1-23-8-13-28-29(20-23)35-32(37(2)18-19-39)36-30(28)33-21-24-9-11-27(12-10-24)34-31(40)26-14-16-38(17-15-26)22-25-6-4-3-5-7-25/h3-13,20,26,39H,14-19,21-22H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyLVUKKEYRCNIDFK-UHFFFAOYSA-N
MW538.70 g/mol
LogP4.83
Rot. Bonds10

About 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68940973) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68940973
Molecular FormulaC32H38N6O2
Molecular Weight538.70 g/mol
Exact Mass538.31
IUPAC Name1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCO)nc2c1
InChIInChI=1S/C32H38N6O2/c1-23-8-13-28-29(20-23)35-32(37(2)18-19-39)36-30(28)33-21-24-9-11-27(12-10-24)34-31(40)26-14-16-38(17-15-26)22-25-6-4-3-5-7-25/h3-13,20,26,39H,14-19,21-22H2,1-2H3,(H,34,40)(H,33,35,36)
InChIKeyLVUKKEYRCNIDFK-UHFFFAOYSA-N
XLogP4.83
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68940973) is 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCO)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is LVUKKEYRCNIDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-23-8-13-28-29(20-23)35-32(37(2)18-19-39)36-30(28)33-21-24-9-11-27(12-10-24)34-31(40)26-14-16-38(17-15-26)22-25-6-4-3-5-7-25/h3-13,20,26,39H,14-19,21-22H2,1-2H3,(H,34,40)(H,33,35,36).
What are the key properties of 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-[2-hydroxyethyl(methyl)amino]-7-methylquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68940973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).