N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C23H29N4O4+ — CID 3707504

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(N2CC[NH+](CCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-30-19-8-6-18(7-9-19)26-14-12-25(13-15-26)11-10-24-22(28)16-27-20-4-2-3-5-21(20)31-17-23(27)29/h2-9H,10-17H2,1H3,(H,24,28)/p+1
InChIKeyZXBUYKZWAGJYLG-UHFFFAOYSA-O
MW425.51 g/mol
LogP-0.06
Rot. Bonds7

About N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 3707504) has the molecular formula C23H29N4O4+ and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID3707504
Molecular FormulaC23H29N4O4+
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc(N2CC[NH+](CCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1
InChIInChI=1S/C23H28N4O4/c1-30-19-8-6-18(7-9-19)26-14-12-25(13-15-26)11-10-24-22(28)16-27-20-4-2-3-5-21(20)31-17-23(27)29/h2-9H,10-17H2,1H3,(H,24,28)/p+1
InChIKeyZXBUYKZWAGJYLG-UHFFFAOYSA-O
XLogP-0.06
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9462812
N-[2-(azepan-1-ium-1-yl)ethyl]-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3600725
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8559073
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
2-[4-[2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 119255406
N-[(4-methoxyphenyl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 8006590
4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 1431724
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18198390
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 3707504) is N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is COc1ccc(N2CC[NH+](CCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ZXBUYKZWAGJYLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4O4/c1-30-19-8-6-18(7-9-19)26-14-12-25(13-15-26)11-10-24-22(28)16-27-20-4-2-3-5-21(20)31-17-23(27)29/h2-9H,10-17H2,1H3,(H,24,28)/p+1.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 425.51 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 3707504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).