4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

C18H30N4O2 — CID 75467563

IUPAC4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C(C)C)cc1)NC(C)COC
InChIInChI=1S/C18H30N4O2/c1-13(2)22(5)17(23)16-9-7-15(8-10-16)11-20-18(19-4)21-14(3)12-24-6/h7-10,13-14H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyYJHVNNONGDMBPR-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.87
Rot. Bonds7

About 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide

4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 75467563) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID75467563
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C(C)C)cc1)NC(C)COC
InChIInChI=1S/C18H30N4O2/c1-13(2)22(5)17(23)16-9-7-15(8-10-16)11-20-18(19-4)21-14(3)12-24-6/h7-10,13-14H,11-12H2,1-6H3,(H2,19,20,21)
InChIKeyYJHVNNONGDMBPR-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111234412
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
N-[2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 71876058
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111236927
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111829266
1-[(3-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111234850
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide (CID 75467563) is 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is C/N=C(/NCc1ccc(C(=O)N(C)C(C)C)cc1)NC(C)COC.
What is the InChIKey of 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is YJHVNNONGDMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13(2)22(5)17(23)16-9-7-15(8-10-16)11-20-18(19-4)21-14(3)12-24-6/h7-10,13-14H,11-12H2,1-6H3,(H2,19,20,21).
What are the key properties of 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide?
4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 334.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 75467563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).