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

C21H27ClN4O3 — CID 111201700

IUPAC2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-4-23-21(26-14-15-9-10-18(28-2)19(13-15)29-3)25-12-11-24-20(27)16-7-5-6-8-17(16)22/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVLDYTGNJSOVHSO-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.84
Rot. Bonds9

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

2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111201700) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111201700
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-4-23-21(26-14-15-9-10-18(28-2)19(13-15)29-3)25-12-11-24-20(27)16-7-5-6-8-17(16)22/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyVLDYTGNJSOVHSO-UHFFFAOYSA-N
XLogP2.84
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.84
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

N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-chloro-N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111267791
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111265729
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200344
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
N-[2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111182793
3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111215136
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111664850

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (CID 111201700) is 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is VLDYTGNJSOVHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-4-23-21(26-14-15-9-10-18(28-2)19(13-15)29-3)25-12-11-24-20(27)16-7-5-6-8-17(16)22/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 418.93 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111201700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).