N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C21H28N4O3 — CID 111200358

IUPACN-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O3/c1-15(26)25-18-8-5-16(6-9-18)11-12-23-21(22-2)24-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyHYNQEMGIESCYLV-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.57
Rot. Bonds8

About N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111200358) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111200358
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O3/c1-15(26)25-18-8-5-16(6-9-18)11-12-23-21(22-2)24-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)(H2,22,23,24)
InChIKeyHYNQEMGIESCYLV-UHFFFAOYSA-N
XLogP2.57
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.57
H-Bond Donors ≤ 53
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

N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
N-[4-[2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111340113
N-[4-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111853742
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
N-[5-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111358174

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111200358) is N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(\NCCc1ccc(NC(C)=O)cc1)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is HYNQEMGIESCYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(26)25-18-8-5-16(6-9-18)11-12-23-21(22-2)24-14-17-7-10-19(27-3)20(13-17)28-4/h5-10,13H,11-12,14H2,1-4H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 384.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111200358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).