1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride

C26H32Cl2N8O2 — CID 131876778

IUPAC1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
SMILESCC/N=C(\N)c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(/C(N)=N/CC)cc3)cc2)cc1.Cl.Cl
InChIInChI=1S/C26H30N8O2.2ClH/c1-3-29-23(27)17-5-9-19(10-6-17)31-25(35)33-21-13-15-22(16-14-21)34-26(36)32-20-11-7-18(8-12-20)24(28)30-4-2;;/h5-16H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)(H2,31,33,35)(H2,32,34,36);2*1H
InChIKeyRDMXLWASDHYZQP-UHFFFAOYSA-N
MW559.50 g/mol
LogP5.27
Rot. Bonds8

About 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride

1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride (PubChem CID 131876778) has the molecular formula C26H32Cl2N8O2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
PubChem CID131876778
Molecular FormulaC26H32Cl2N8O2
Molecular Weight559.50 g/mol
Exact Mass558.20
IUPAC Name1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
SMILESCC/N=C(\N)c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(/C(N)=N/CC)cc3)cc2)cc1.Cl.Cl
InChIInChI=1S/C26H30N8O2.2ClH/c1-3-29-23(27)17-5-9-19(10-6-17)31-25(35)33-21-13-15-22(16-14-21)34-26(36)32-20-11-7-18(8-12-20)24(28)30-4-2;;/h5-16H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)(H2,31,33,35)(H2,32,34,36);2*1H
InChIKeyRDMXLWASDHYZQP-UHFFFAOYSA-N
XLogP5.27
TPSA159.02 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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

4-[(N'-ethylcarbamimidoyl)amino]benzamide
CID 62380720
1,3-bis[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389794
1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 25129354
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
N'-ethyl-4-[(Z)-2-[4-(N'-ethylcarbamimidoyl)phenyl]ethenyl]benzenecarboximidamide;bis(2-hydroxypropanoic acid)
CID 24846144
4-(pyridin-3-ylcarbamoylamino)benzamide
CID 47129704
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea
CID 54074413
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride?
The IUPAC name of 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride (CID 131876778) is 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride.
What is the SMILES notation for 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride?
The canonical SMILES for 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride is CC/N=C(\N)c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(/C(N)=N/CC)cc3)cc2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride?
The InChIKey is RDMXLWASDHYZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2.2ClH/c1-3-29-23(27)17-5-9-19(10-6-17)31-25(35)33-21-13-15-22(16-14-21)34-26(36)32-20-11-7-18(8-12-20)24(28)30-4-2;;/h5-16H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)(H2,31,33,35)(H2,32,34,36);2*1H.
What are the key properties of 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride?
1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride has a molecular weight of 559.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride is sourced from PubChem (CID 131876778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).