methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate

C20H17N5O4 — CID 87746404

IUPACmethyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C20H17N5O4/c1-29-20(28)25-12-4-2-3-11(7-12)9-21-16-17(19(27)18(16)26)24-13-5-6-14-15(8-13)23-10-22-14/h2-8,10,21,24H,9H2,1H3,(H,22,23)(H,25,28)
InChIKeyYKBNWBRKJPXNLL-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.69
Rot. Bonds6

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

methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate (PubChem CID 87746404) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
PubChem CID87746404
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Namemethyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C20H17N5O4/c1-29-20(28)25-12-4-2-3-11(7-12)9-21-16-17(19(27)18(16)26)24-13-5-6-14-15(8-13)23-10-22-14/h2-8,10,21,24H,9H2,1H3,(H,22,23)(H,25,28)
InChIKeyYKBNWBRKJPXNLL-UHFFFAOYSA-N
XLogP2.69
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
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
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 25056225

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate (CID 87746404) is methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate is COC(=O)Nc1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1.
What is the InChIKey of methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate?
The InChIKey is YKBNWBRKJPXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-29-20(28)25-12-4-2-3-11(7-12)9-21-16-17(19(27)18(16)26)24-13-5-6-14-15(8-13)23-10-22-14/h2-8,10,21,24H,9H2,1H3,(H,22,23)(H,25,28).
What are the key properties of methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate?
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate has a molecular weight of 391.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 87746404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).