N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide

C27H28N4O2 — CID 44523903

IUPACN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide
SMILESCCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O
InChIInChI=1S/C27H28N4O2/c1-4-14-31-18-28-25-16-22(10-13-24(25)27(31)33)26(32)29-23-11-8-20(9-12-23)21-7-5-6-19(15-21)17-30(2)3/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,29,32)
InChIKeyJKNIVXLBFRYSKJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.79
Rot. Bonds7

About N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide

N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide (PubChem CID 44523903) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide
PubChem CID44523903
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide
SMILESCCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O
InChIInChI=1S/C27H28N4O2/c1-4-14-31-18-28-25-16-22(10-13-24(25)27(31)33)26(32)29-23-11-8-20(9-12-23)21-7-5-6-19(15-21)17-30(2)3/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,29,32)
InChIKeyJKNIVXLBFRYSKJ-UHFFFAOYSA-N
XLogP4.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide?
The IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide (CID 44523903) is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide.
What is the SMILES notation for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide?
The canonical SMILES for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide is CCCn1cnc2cc(C(=O)Nc3ccc(-c4cccc(CN(C)C)c4)cc3)ccc2c1=O.
What is the InChIKey of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide?
The InChIKey is JKNIVXLBFRYSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-14-31-18-28-25-16-22(10-13-24(25)27(31)33)26(32)29-23-11-8-20(9-12-23)21-7-5-6-19(15-21)17-30(2)3/h5-13,15-16,18H,4,14,17H2,1-3H3,(H,29,32).
What are the key properties of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide?
N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-propylquinazoline-7-carboxamide is sourced from PubChem (CID 44523903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).