N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide

C19H24N4O3 — CID 111042731

IUPACN-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCOc1ccc(C/N=C(\N)NCCNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H24N4O3/c1-25-16-9-8-14(12-17(16)26-2)13-23-19(20)22-11-10-21-18(24)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)(H3,20,22,23)
InChIKeyOVVFWOPXGGRNFN-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.54
Rot. Bonds8

About N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111042731) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111042731
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCOc1ccc(C/N=C(\N)NCCNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H24N4O3/c1-25-16-9-8-14(12-17(16)26-2)13-23-19(20)22-11-10-21-18(24)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)(H3,20,22,23)
InChIKeyOVVFWOPXGGRNFN-UHFFFAOYSA-N
XLogP1.54
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.54
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'}

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Related Compounds

3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538456
1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085352
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]-N-ethylacetamide
CID 111032102
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111042731) is N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is COc1ccc(C/N=C(\N)NCCNC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is OVVFWOPXGGRNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-25-16-9-8-14(12-17(16)26-2)13-23-19(20)22-11-10-21-18(24)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)(H3,20,22,23).
What are the key properties of N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 356.43 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111042731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).