(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine

C24H28N4O — CID 144509637

IUPAC(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine
SMILES[H]/N=C(C(=N/C)/c1ccccc1Oc1ccccc1)\C(C(/C)=N/C(=C)CC)=C(\C)N
InChIInChI=1S/C24H28N4O/c1-6-16(2)28-18(4)22(17(3)25)23(26)24(27-5)20-14-10-11-15-21(20)29-19-12-8-7-9-13-19/h7-15,26H,2,6,25H2,1,3-5H3/b22-17-,26-23+,27-24+,28-18+
InChIKeyOVEJCXGFLCSUKI-SBIUODFVSA-N
MW388.52 g/mol
LogP5.53
Rot. Bonds8

About (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine

(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine (PubChem CID 144509637) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine.

Molecular Properties

Compound Name(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine
PubChem CID144509637
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine
SMILES[H]/N=C(C(=N/C)/c1ccccc1Oc1ccccc1)\C(C(/C)=N/C(=C)CC)=C(\C)N
InChIInChI=1S/C24H28N4O/c1-6-16(2)28-18(4)22(17(3)25)23(26)24(27-5)20-14-10-11-15-21(20)29-19-12-8-7-9-13-19/h7-15,26H,2,6,25H2,1,3-5H3/b22-17-,26-23+,27-24+,28-18+
InChIKeyOVEJCXGFLCSUKI-SBIUODFVSA-N
XLogP5.53
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The IUPAC name of (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine (CID 144509637) is (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine.
What is the SMILES notation for (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The canonical SMILES for (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine is [H]/N=C(C(=N/C)/c1ccccc1Oc1ccccc1)\C(C(/C)=N/C(=C)CC)=C(\C)N.
What is the InChIKey of (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
The InChIKey is OVEJCXGFLCSUKI-SBIUODFVSA-N. The full InChI is InChI=1S/C24H28N4O/c1-6-16(2)28-18(4)22(17(3)25)23(26)24(27-5)20-14-10-11-15-21(20)29-19-12-8-7-9-13-19/h7-15,26H,2,6,25H2,1,3-5H3/b22-17-,26-23+,27-24+,28-18+.
What are the key properties of (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine?
(E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine has a molecular weight of 388.52 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N-but-1-en-2-yl-C-methylcarbonimidoyl)-4-imino-5-methylimino-5-(2-phenoxyphenyl)pent-2-en-2-amine is sourced from PubChem (CID 144509637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).