1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea

C23H28N6O2 — CID 171352104

IUPAC1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC(O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H28N6O2/c1-15(2)14-21(30)13-6-17-4-9-19(10-5-17)26-23(31)27-20-11-7-18(8-12-20)16(3)28-29-22(24)25/h4-5,7-12,15,21,30H,14H2,1-3H3,(H4,24,25,29)(H2,26,27,31)/b28-16+
InChIKeyVXFKGRRJEMIYLP-LQKURTRISA-N
MW420.52 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea

1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea (PubChem CID 171352104) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea
PubChem CID171352104
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC(O)CC(C)C)cc2)cc1
InChIInChI=1S/C23H28N6O2/c1-15(2)14-21(30)13-6-17-4-9-19(10-5-17)26-23(31)27-20-11-7-18(8-12-20)16(3)28-29-22(24)25/h4-5,7-12,15,21,30H,14H2,1-3H3,(H4,24,25,29)(H2,26,27,31)/b28-16+
InChIKeyVXFKGRRJEMIYLP-LQKURTRISA-N
XLogP3.09
TPSA138.12 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-cyclopropylethynyl)phenyl]-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 171358215
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
CID 163196407
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
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
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
CID 91139088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea?
The IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea (CID 171352104) is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea?
The canonical SMILES for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea is C/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(C#CC(O)CC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea?
The InChIKey is VXFKGRRJEMIYLP-LQKURTRISA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15(2)14-21(30)13-6-17-4-9-19(10-5-17)26-23(31)27-20-11-7-18(8-12-20)16(3)28-29-22(24)25/h4-5,7-12,15,21,30H,14H2,1-3H3,(H4,24,25,29)(H2,26,27,31)/b28-16+.
What are the key properties of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea?
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea has a molecular weight of 420.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea is sourced from PubChem (CID 171352104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).