N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide

C22H25ClN4O4 — CID 24810195

IUPACN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C22H25ClN4O4/c1-4-19(29)27-17-10-15-20(14(7-8-28)21(17)31-3)25-12-26-22(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,4,7-8,11H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyOXGSPQPAZQTQCO-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.80
Rot. Bonds9

About N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide

N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide (PubChem CID 24810195) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide
PubChem CID24810195
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC
InChIInChI=1S/C22H25ClN4O4/c1-4-19(29)27-17-10-15-20(14(7-8-28)21(17)31-3)25-12-26-22(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,4,7-8,11H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyOXGSPQPAZQTQCO-UHFFFAOYSA-N
XLogP3.80
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide?
The IUPAC name of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide (CID 24810195) is N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide.
What is the SMILES notation for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide?
The canonical SMILES for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide is CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC.
What is the InChIKey of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide?
The InChIKey is OXGSPQPAZQTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-4-19(29)27-17-10-15-20(14(7-8-28)21(17)31-3)25-12-26-22(15)24-11-13-5-6-18(30-2)16(23)9-13/h5-6,9-10,12,28H,4,7-8,11H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide?
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide has a molecular weight of 444.92 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]propanamide is sourced from PubChem (CID 24810195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).