N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide

C22H21N5O4 — CID 59807469

IUPACN-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C22H21N5O4/c1-13(28)23-7-8-31-16-4-2-3-14(9-16)11-24-19-20(22(30)21(19)29)27-15-5-6-17-18(10-15)26-12-25-17/h2-6,9-10,12,24,27H,7-8,11H2,1H3,(H,23,28)(H,25,26)
InChIKeyZMYPGIWPHPCBEM-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.03
Rot. Bonds9

About N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide

N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide (PubChem CID 59807469) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
PubChem CID59807469
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C22H21N5O4/c1-13(28)23-7-8-31-16-4-2-3-14(9-16)11-24-19-20(22(30)21(19)29)27-15-5-6-17-18(10-15)26-12-25-17/h2-6,9-10,12,24,27H,7-8,11H2,1H3,(H,23,28)(H,25,26)
InChIKeyZMYPGIWPHPCBEM-UHFFFAOYSA-N
XLogP2.03
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 11995668
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
N-[2-[(3-propoxyphenyl)methylamino]ethyl]acetamide
CID 54893746
5-[(3-ethoxyphenyl)methylamino]-4-hydroxy-1H-pyrimidin-6-one
CID 132587943
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide (CID 59807469) is N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide is CC(=O)NCCOc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1.
What is the InChIKey of N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide?
The InChIKey is ZMYPGIWPHPCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-13(28)23-7-8-31-16-4-2-3-14(9-16)11-24-19-20(22(30)21(19)29)27-15-5-6-17-18(10-15)26-12-25-17/h2-6,9-10,12,24,27H,7-8,11H2,1H3,(H,23,28)(H,25,26).
What are the key properties of N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide?
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide has a molecular weight of 419.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide is sourced from PubChem (CID 59807469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).