1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea

C22H28N6O — CID 163196407

IUPAC1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C=C/CC(C)C)cc2)cc1
InChIInChI=1S/C22H28N6O/c1-15(2)5-4-6-17-7-11-19(12-8-17)25-22(29)26-20-13-9-18(10-14-20)16(3)27-28-21(23)24/h4,6-15H,5H2,1-3H3,(H4,23,24,28)(H2,25,26,29)/b6-4+,27-16+
InChIKeyYSGSIWKDCRRXQR-LWWXDEAMSA-N
MW392.51 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea

1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea (PubChem CID 163196407) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
PubChem CID163196407
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea
SMILESC/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C=C/CC(C)C)cc2)cc1
InChIInChI=1S/C22H28N6O/c1-15(2)5-4-6-17-7-11-19(12-8-17)25-22(29)26-20-13-9-18(10-14-20)16(3)27-28-21(23)24/h4,6-15H,5H2,1-3H3,(H4,23,24,28)(H2,25,26,29)/b6-4+,27-16+
InChIKeyYSGSIWKDCRRXQR-LWWXDEAMSA-N
XLogP4.39
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(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-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-(3-hydroxy-5-methylhex-1-ynyl)phenyl]urea
CID 171352104
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-[(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-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
methyl 2-[[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]carbamoylamino]-5-phenylpent-4-enoate
CID 88614654

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea?
The IUPAC name of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea (CID 163196407) is 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea.
What is the SMILES notation for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea?
The canonical SMILES for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea is C/C(=N\N=C(N)N)c1ccc(NC(=O)Nc2ccc(/C=C/CC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea?
The InChIKey is YSGSIWKDCRRXQR-LWWXDEAMSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15(2)5-4-6-17-7-11-19(12-8-17)25-22(29)26-20-13-9-18(10-14-20)16(3)27-28-21(23)24/h4,6-15H,5H2,1-3H3,(H4,23,24,28)(H2,25,26,29)/b6-4+,27-16+.
What are the key properties of 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea?
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea has a molecular weight of 392.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(E)-4-methylpent-1-enyl]phenyl]urea is sourced from PubChem (CID 163196407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).