(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide

C22H26N4O5 — CID 172959064

IUPAC(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(N)=N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N4O5/c1-14(16-12-18(29-3)21(31-5)19(13-16)30-4)25-26-22(23)24-20(27)11-8-15-6-9-17(28-2)10-7-15/h6-13H,1-5H3,(H3,23,24,26,27)/b11-8+,25-14+
InChIKeyCIJRVRGWKLQPGU-XCFSAEAASA-N
MW426.47 g/mol
LogP2.59
Rot. Bonds8

About (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide (PubChem CID 172959064) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide
PubChem CID172959064
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(N)=N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C22H26N4O5/c1-14(16-12-18(29-3)21(31-5)19(13-16)30-4)25-26-22(23)24-20(27)11-8-15-6-9-17(28-2)10-7-15/h6-13H,1-5H3,(H3,23,24,26,27)/b11-8+,25-14+
InChIKeyCIJRVRGWKLQPGU-XCFSAEAASA-N
XLogP2.59
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976600
(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976611
(E)-3-(4-methoxyphenyl)-N-[(E)-N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide
CID 135976612
3-Amino-6-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-5-ol
CID 135406833
(E)-N-[(E)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976604
(E)-N-[N-[(Z)-(3,4-dimethoxyphenyl)methyleneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195479
(E)-N-[N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195483
(E)-N-[N-[(Z)-(3,4-dimethoxyphenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195490
(E)-3-(4-methoxyphenyl)-N-[N-[(Z)-(3,4,5-trimethoxyphenyl)methyleneamino]carbamimidoyl]prop-2-enamide
CID 136195491
6-Methyl-3-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazin-1-YL]-1,2,4-triazin-5-OL
CID 135616533
N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136659329
(E)-N-[N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172934785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide (CID 172959064) is (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(N)=N/N=C(\C)c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide?
The InChIKey is CIJRVRGWKLQPGU-XCFSAEAASA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14(16-12-18(29-3)21(31-5)19(13-16)30-4)25-26-22(23)24-20(27)11-8-15-6-9-17(28-2)10-7-15/h6-13H,1-5H3,(H3,23,24,26,27)/b11-8+,25-14+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 172959064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).