N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide

C21H21ClN4O4 — CID 135889064

IUPACN-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O4/c1-3-26(12-18-24-17-10-14(22)6-9-16(17)21(29)25-18)19(27)11-23-20(28)13-4-7-15(30-2)8-5-13/h4-10H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeySVDKKQFRMKFASE-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.36
Rot. Bonds7

About N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide

N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 135889064) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide
PubChem CID135889064
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC NameN-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN4O4/c1-3-26(12-18-24-17-10-14(22)6-9-16(17)21(29)25-18)19(27)11-23-20(28)13-4-7-15(30-2)8-5-13/h4-10H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeySVDKKQFRMKFASE-UHFFFAOYSA-N
XLogP2.36
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide (CID 135889064) is N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is SVDKKQFRMKFASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-3-26(12-18-24-17-10-14(22)6-9-16(17)21(29)25-18)19(27)11-23-20(28)13-4-7-15(30-2)8-5-13/h4-10H,3,11-12H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide?
N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 428.88 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 135889064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).