N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide

C16H26N4O3 — CID 71876058

IUPACN-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)COC
InChIInChI=1S/C16H26N4O3/c1-11(10-22-4)19-16(17-3)18-9-13-6-7-15(23-5)14(8-13)20-12(2)21/h6-8,11H,9-10H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyCHPXJSBFBCNMOB-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.35
Rot. Bonds7

About N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide

N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 71876058) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID71876058
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)COC
InChIInChI=1S/C16H26N4O3/c1-11(10-22-4)19-16(17-3)18-9-13-6-7-15(23-5)14(8-13)20-12(2)21/h6-8,11H,9-10H2,1-5H3,(H,20,21)(H2,17,18,19)
InChIKeyCHPXJSBFBCNMOB-UHFFFAOYSA-N
XLogP1.35
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.35
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-[2-methoxy-5-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111203231
N-[2-methoxy-5-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111173719
N-[5-[[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 111194850
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 109482677
N-[5-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111231056
N-[5-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111692378
N-[2-methoxy-5-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111420649
N-[(3-acetamido-4-methoxyphenyl)methyl]propanamide
CID 110783895
methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
N-[5-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111228840
N-[5-[[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 111128133

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide (CID 71876058) is N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(/NCc1ccc(OC)c(NC(C)=O)c1)NC(C)COC.
What is the InChIKey of N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is CHPXJSBFBCNMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-11(10-22-4)19-16(17-3)18-9-13-6-7-15(23-5)14(8-13)20-12(2)21/h6-8,11H,9-10H2,1-5H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide?
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 322.41 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 71876058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).