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

C18H26N6O — CID 111280087

IUPAC3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C18H26N6O/c1-13-10-14(2)24(23-13)9-5-8-21-18(20-3)22-12-15-6-4-7-16(11-15)17(19)25/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H2,19,25)(H2,20,21,22)
InChIKeyGGLWAARAJDCKBB-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.35
Rot. Bonds7

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

3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111280087) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111280087
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccc(C(N)=O)c1
InChIInChI=1S/C18H26N6O/c1-13-10-14(2)24(23-13)9-5-8-21-18(20-3)22-12-15-6-4-7-16(11-15)17(19)25/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H2,19,25)(H2,20,21,22)
InChIKeyGGLWAARAJDCKBB-UHFFFAOYSA-N
XLogP1.35
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.35
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

3-[2-[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668232
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111281007
4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111277887
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
3-[[[N-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109451671
3-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111162130
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278370
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280664
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278352
methyl N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111279091

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111280087) is 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCn1nc(C)cc1C)NCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is GGLWAARAJDCKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13-10-14(2)24(23-13)9-5-8-21-18(20-3)22-12-15-6-4-7-16(11-15)17(19)25/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H2,19,25)(H2,20,21,22).
What are the key properties of 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 342.45 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 3-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111280087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).