N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C21H30N4O4 — CID 53012387

IUPACN,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N(CC)CC)cc32)CC1
InChIInChI=1S/C21H30N4O4/c1-4-22-9-11-24(12-10-22)19(26)14-25-17-13-16(21(28)23(5-2)6-3)7-8-18(17)29-15-20(25)27/h7-8,13H,4-6,9-12,14-15H2,1-3H3
InChIKeyBHQXMIMEWSOAQY-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.06
Rot. Bonds6

About N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 53012387) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID53012387
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N(CC)CC)cc32)CC1
InChIInChI=1S/C21H30N4O4/c1-4-22-9-11-24(12-10-22)19(26)14-25-17-13-16(21(28)23(5-2)6-3)7-8-18(17)29-15-20(25)27/h7-8,13H,4-6,9-12,14-15H2,1-3H3
InChIKeyBHQXMIMEWSOAQY-UHFFFAOYSA-N
XLogP1.06
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012382
4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023756
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
N,N-diethyl-4-[2-(ethylamino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012395
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
N,N-diethyl-3-oxo-4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazine-6-sulfonamide
CID 20861521
N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012392
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53004303
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012348
N,N-diethyl-3-oxo-4-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-1,4-benzoxazine-6-carboxamide
CID 53023754
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 53012387) is N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CCN1CCN(C(=O)CN2C(=O)COc3ccc(C(=O)N(CC)CC)cc32)CC1.
What is the InChIKey of N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is BHQXMIMEWSOAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-4-22-9-11-24(12-10-22)19(26)14-25-17-13-16(21(28)23(5-2)6-3)7-8-18(17)29-15-20(25)27/h7-8,13H,4-6,9-12,14-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53012387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).