ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate

C26H28N6O4 — CID 135909466

IUPACethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(N)=N/c1ccc(-c2ccc(-c3ccc(/N=C(\N)NC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C26H28N6O4/c1-3-35-25(33)31-23(27)29-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)30-24(28)32-26(34)36-4-2/h5-16H,3-4H2,1-2H3,(H3,27,29,31,33)(H3,28,30,32,34)
InChIKeyZNPYZYMARFLZJV-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.41
Rot. Bonds6

About ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate

ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate (PubChem CID 135909466) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
PubChem CID135909466
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Nameethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(N)=N/c1ccc(-c2ccc(-c3ccc(/N=C(\N)NC(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C26H28N6O4/c1-3-35-25(33)31-23(27)29-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)30-24(28)32-26(34)36-4-2/h5-16H,3-4H2,1-2H3,(H3,27,29,31,33)(H3,28,30,32,34)
InChIKeyZNPYZYMARFLZJV-UHFFFAOYSA-N
XLogP4.41
TPSA153.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-(4-methylphenyl)carbamimidoyl]urea
CID 135406039
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
methyl N-[N-(4-aminophenyl)-C-ethoxycarbonimidoyl]carbamate
CID 136921362
N-[N'-(4-tert-butylphenyl)carbamimidoyl]-4-methylbenzamide
CID 135440609
ethyl N-[(4-phenylanilino)carbamothioyl]carbamate
CID 102449319
4-[[amino-(carbamoylamino)methylidene]amino]-N,N-diethylbenzamide;hydrochloride
CID 135875121
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
ethyl N-[C-ethyl-N-[4-(2-oxoethylsulfanyl)phenyl]carbonimidoyl]carbamate
CID 156824244
ethyl N-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490370
ethyl N-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamothioyl]carbamate
CID 5134886
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate (CID 135909466) is ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate is CCOC(=O)N/C(N)=N/c1ccc(-c2ccc(-c3ccc(/N=C(\N)NC(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate?
The InChIKey is ZNPYZYMARFLZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-3-35-25(33)31-23(27)29-21-13-9-19(10-14-21)17-5-7-18(8-6-17)20-11-15-22(16-12-20)30-24(28)32-26(34)36-4-2/h5-16H,3-4H2,1-2H3,(H3,27,29,31,33)(H3,28,30,32,34).
What are the key properties of ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate?
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate is sourced from PubChem (CID 135909466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).