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

C20H22N4O4 — CID 136659329

IUPACN-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(N)=NN=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-26-16-8-4-14(5-9-16)7-11-19(25)23-20(21)24-22-13-15-6-10-17(27-2)18(12-15)28-3/h4-13H,1-3H3,(H3,21,23,24,25)
InChIKeyMOSGQSWJDYTING-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.19
Rot. Bonds7

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

N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 136659329) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID136659329
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NC(N)=NN=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-26-16-8-4-14(5-9-16)7-11-19(25)23-20(21)24-22-13-15-6-10-17(27-2)18(12-15)28-3/h4-13H,1-3H3,(H3,21,23,24,25)
InChIKeyMOSGQSWJDYTING-UHFFFAOYSA-N
XLogP2.19
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.19
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-[(2E)-2-(3,4-dimethoxybenzylidene)-1-methylhydrazinyl]-3-methylpyrimidine-2,4(1H,3H)-dione
CID 9592476
2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 135857459
2-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-6-methyl-pyrimidin-4-ol
CID 135464619
(E)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylprop-2-enamide
CID 66572437
(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976610
(E)-N-[N-[(Z)-(4-fluorophenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195489
(E)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 145964625
(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976600
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976609
(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
(E)-N-[(E)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976604

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 136659329) is N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NC(N)=NN=Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is MOSGQSWJDYTING-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-26-16-8-4-14(5-9-16)7-11-19(25)23-20(21)24-22-13-15-6-10-17(27-2)18(12-15)28-3/h4-13H,1-3H3,(H3,21,23,24,25).
What are the key properties of N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136659329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).