N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide

C21H28N4O3 — CID 111418101

IUPACN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H28N4O3/c1-22-21(23-13-6-14-28-19-7-4-3-5-8-19)25-16-20(26)24-15-17-9-11-18(27-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyUMWYIHUDJNSJSF-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.95
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide

N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide (PubChem CID 111418101) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
PubChem CID111418101
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCCCOc1ccccc1)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H28N4O3/c1-22-21(23-13-6-14-28-19-7-4-3-5-8-19)25-16-20(26)24-15-17-9-11-18(27-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,24,26)(H2,22,23,25)
InChIKeyUMWYIHUDJNSJSF-UHFFFAOYSA-N
XLogP1.95
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.95
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

2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111239711
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
N-[(4-methoxyphenyl)methyl]-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128467
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
2-[[ethylamino-(3-phenoxypropylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111418673
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111882831
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
N-[(4-methoxyphenyl)methyl]-2-[[2-(2-phenoxyethoxy)acetyl]amino]acetamide
CID 48502857

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide (CID 111418101) is N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide is C/N=C(\NCCCOc1ccccc1)NCC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide?
The InChIKey is UMWYIHUDJNSJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-22-21(23-13-6-14-28-19-7-4-3-5-8-19)25-16-20(26)24-15-17-9-11-18(27-2)12-10-17/h3-5,7-12H,6,13-16H2,1-2H3,(H,24,26)(H2,22,23,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111418101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).