(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide

C21H32N4O3 — CID 6443666

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN/C(N)=N/CC=C(C)C)cc1OC
InChIInChI=1S/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/b10-8+
InChIKeySZQNZZPMXSFUDT-CSKARUKUSA-N
MW388.51 g/mol
LogP2.48
Rot. Bonds11

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide (PubChem CID 6443666) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide
PubChem CID6443666
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCN/C(N)=N/CC=C(C)C)cc1OC
InChIInChI=1S/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/b10-8+
InChIKeySZQNZZPMXSFUDT-CSKARUKUSA-N
XLogP2.48
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
tert-butyl N-[N'-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10864266
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]prop-2-enamide
CID 95172589
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide (CID 6443666) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCCN/C(N)=N/CC=C(C)C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide?
The InChIKey is SZQNZZPMXSFUDT-CSKARUKUSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(2)11-14-25-21(22)24-13-6-5-12-23-20(26)10-8-17-7-9-18(27-3)19(15-17)28-4/h7-11,15H,5-6,12-14H2,1-4H3,(H,23,26)(H3,22,24,25)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide has a molecular weight of 388.51 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide is sourced from PubChem (CID 6443666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).