N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C22H26N4O3 — CID 39982310

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C22H26N4O3/c27-21-16-29-20-14-18(6-7-19(20)24-21)22(28)23-8-9-25-10-12-26(13-11-25)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,28)(H,24,27)
InChIKeyPLZCCERYJCQEFO-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.57
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 39982310) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID39982310
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc2N1
InChIInChI=1S/C22H26N4O3/c27-21-16-29-20-14-18(6-7-19(20)24-21)22(28)23-8-9-25-10-12-26(13-11-25)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,28)(H,24,27)
InChIKeyPLZCCERYJCQEFO-UHFFFAOYSA-N
XLogP1.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 53362064
3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4H-1,4-benzoxazine-7-carboxamide
CID 30483275
(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751383
N'-benzyl-3-oxo-N'-phenyl-4H-1,4-benzoxazine-7-carbohydrazide
CID 51188956
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 27708277
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
3-oxo-N-[(1-phenyltetrazol-5-yl)methyl]-4H-1,4-benzoxazine-7-carboxamide
CID 119072038
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 30248954
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 39982310) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)ccc2N1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is PLZCCERYJCQEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21-16-29-20-14-18(6-7-19(20)24-21)22(28)23-8-9-25-10-12-26(13-11-25)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,28)(H,24,27).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 39982310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).