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

C21H24N4O4 — CID 135976611

IUPAC(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C(\C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24N4O4/c1-14(16-8-11-18(28-3)19(13-16)29-4)24-25-21(22)23-20(26)12-7-15-5-9-17(27-2)10-6-15/h5-13H,1-4H3,(H3,22,23,25,26)/b12-7+,24-14+
InChIKeySQRDRGBTALBSRO-XGSVMANOSA-N
MW396.45 g/mol
LogP2.58
Rot. Bonds7

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

(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135976611) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID135976611
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C(\C)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H24N4O4/c1-14(16-8-11-18(28-3)19(13-16)29-4)24-25-21(22)23-20(26)12-7-15-5-9-17(27-2)10-6-15/h5-13H,1-4H3,(H3,22,23,25,26)/b12-7+,24-14+
InChIKeySQRDRGBTALBSRO-XGSVMANOSA-N
XLogP2.58
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-(3,4-Dimethoxyphenyl)pyridazin-3-ol
CID 13136110
2-[(Z)-[(E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-enylidene]amino]guanidine
CID 127035002
(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976600
(E)-3-(4-methoxyphenyl)-N-[(E)-N'-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]carbamimidoyl]prop-2-enamide
CID 135976612
(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
(Z)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-4-iminobut-2-enamide
CID 142968315
N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136659329

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135976611) is (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N/C(N)=N/N=C(\C)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SQRDRGBTALBSRO-XGSVMANOSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14(16-8-11-18(28-3)19(13-16)29-4)24-25-21(22)23-20(26)12-7-15-5-9-17(27-2)10-6-15/h5-13H,1-4H3,(H3,22,23,25,26)/b12-7+,24-14+.
What are the key properties of (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 396.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135976611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).