N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

C16H26N4O2 — CID 111250057

IUPACN-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1cccc(OC)c1
InChIInChI=1S/C16H26N4O2/c1-12(2)15(21)18-8-9-19-16(17-3)20-11-13-6-5-7-14(10-13)22-4/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeySESLHODBIBEYQI-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.13
Rot. Bonds7

About N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide

N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (PubChem CID 111250057) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
PubChem CID111250057
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCc1cccc(OC)c1
InChIInChI=1S/C16H26N4O2/c1-12(2)15(21)18-8-9-19-16(17-3)20-11-13-6-5-7-14(10-13)22-4/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,21)(H2,17,19,20)
InChIKeySESLHODBIBEYQI-UHFFFAOYSA-N
XLogP1.13
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111250023
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111249337
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424
1-[(2-ethylphenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111636111
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
N-benzyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111250667
1-[(2,3-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250201
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250630
tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111250006

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide (CID 111250057) is N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is C/N=C(\NCCNC(=O)C(C)C)NCc1cccc(OC)c1.
What is the InChIKey of N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
The InChIKey is SESLHODBIBEYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(2)15(21)18-8-9-19-16(17-3)20-11-13-6-5-7-14(10-13)22-4/h5-7,10,12H,8-9,11H2,1-4H3,(H,18,21)(H2,17,19,20).
What are the key properties of N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide?
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 306.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111250057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).