4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

C24H34N4O3 — CID 111200698

IUPAC4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C24H34N4O3/c1-6-25-24(27-17-19-11-14-21(30-4)22(15-19)31-5)26-16-18-9-12-20(13-10-18)23(29)28(7-2)8-3/h9-15H,6-8,16-17H2,1-5H3,(H2,25,26,27)
InChIKeyDVVPLXMBJWEOGJ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.44
Rot. Bonds10

About 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide

4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (PubChem CID 111200698) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
PubChem CID111200698
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C24H34N4O3/c1-6-25-24(27-17-19-11-14-21(30-4)22(15-19)31-5)26-16-18-9-12-20(13-10-18)23(29)28(7-2)8-3/h9-15H,6-8,16-17H2,1-5H3,(H2,25,26,27)
InChIKeyDVVPLXMBJWEOGJ-UHFFFAOYSA-N
XLogP3.44
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
N,N-diethyl-4-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111215809
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873413
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111201608
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873464

Frequently Asked Questions

What is the IUPAC name of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide (CID 111200698) is 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
The InChIKey is DVVPLXMBJWEOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-6-25-24(27-17-19-11-14-21(30-4)22(15-19)31-5)26-16-18-9-12-20(13-10-18)23(29)28(7-2)8-3/h9-15H,6-8,16-17H2,1-5H3,(H2,25,26,27).
What are the key properties of 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide?
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide has a molecular weight of 426.56 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 111200698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).