1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea

C23H32N10O — CID 25129354

IUPAC1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
SMILESCCC/C(=N/N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(CCC)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C23H32N10O/c1-3-5-19(30-32-21(24)25)15-7-11-17(12-8-15)28-23(34)29-18-13-9-16(10-14-18)20(6-4-2)31-33-22(26)27/h7-14H,3-6H2,1-2H3,(H4,24,25,32)(H4,26,27,33)(H2,28,29,34)/b30-19-,31-20+
InChIKeyHCHDKLGSXBPXTG-PKXYYSNXSA-N
MW464.58 g/mol
LogP2.89
Rot. Bonds10

About 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea

1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea (PubChem CID 25129354) has the molecular formula C23H32N10O and a molecular weight of 464.58 g/mol. Its IUPAC name is 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
PubChem CID25129354
Molecular FormulaC23H32N10O
Molecular Weight464.58 g/mol
Exact Mass464.28
IUPAC Name1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
SMILESCCC/C(=N/N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(CCC)=N/N=C(N)N)cc2)cc1
InChIInChI=1S/C23H32N10O/c1-3-5-19(30-32-21(24)25)15-7-11-17(12-8-15)28-23(34)29-18-13-9-16(10-14-18)20(6-4-2)31-33-22(26)27/h7-14H,3-6H2,1-2H3,(H4,24,25,32)(H4,26,27,33)(H2,28,29,34)/b30-19-,31-20+
InChIKeyHCHDKLGSXBPXTG-PKXYYSNXSA-N
XLogP2.89
TPSA194.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389794
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876778
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
4-benzamido-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6367877
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea (CID 25129354) is 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea is CCC/C(=N/N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C(CCC)=N/N=C(N)N)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
The InChIKey is HCHDKLGSXBPXTG-PKXYYSNXSA-N. The full InChI is InChI=1S/C23H32N10O/c1-3-5-19(30-32-21(24)25)15-7-11-17(12-8-15)28-23(34)29-18-13-9-16(10-14-18)20(6-4-2)31-33-22(26)27/h7-14H,3-6H2,1-2H3,(H4,24,25,32)(H4,26,27,33)(H2,28,29,34)/b30-19-,31-20+.
What are the key properties of 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea?
1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea has a molecular weight of 464.58 g/mol, XLogP of 2.89, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 25129354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).