4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C19H28N6O — CID 111277887

IUPAC4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C19H28N6O/c1-14-12-15(2)25(24-14)11-5-10-22-19(21-4)23-13-16-6-8-17(9-7-16)18(26)20-3/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,26)(H2,21,22,23)
InChIKeyYFYZOWPFLYDVNM-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.61
Rot. Bonds7

About 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111277887) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111277887
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C19H28N6O/c1-14-12-15(2)25(24-14)11-5-10-22-19(21-4)23-13-16-6-8-17(9-7-16)18(26)20-3/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,26)(H2,21,22,23)
InChIKeyYFYZOWPFLYDVNM-UHFFFAOYSA-N
XLogP1.61
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.61
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

methyl N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111279091
N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111279213
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111280087
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111280455
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111280802
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278935
4-[[[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125498
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111279563
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111277887) is 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is YFYZOWPFLYDVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-14-12-15(2)25(24-14)11-5-10-22-19(21-4)23-13-16-6-8-17(9-7-16)18(26)20-3/h6-9,12H,5,10-11,13H2,1-4H3,(H,20,26)(H2,21,22,23).
What are the key properties of 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 356.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111277887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).