N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C25H32N6O — CID 111850816

IUPACN-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1
InChIInChI=1S/C25H32N6O/c1-3-4-14-27-24(32)21-12-10-20(11-13-21)17-28-25(26-2)29-18-22-8-5-6-9-23(22)19-31-16-7-15-30-31/h5-13,15-16H,3-4,14,17-19H2,1-2H3,(H,27,32)(H2,26,28,29)
InChIKeyCVYQBWIDHZJWCK-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.33
Rot. Bonds10

About N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111850816) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111850816
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC NameN-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1
InChIInChI=1S/C25H32N6O/c1-3-4-14-27-24(32)21-12-10-20(11-13-21)17-28-25(26-2)29-18-22-8-5-6-9-23(22)19-31-16-7-15-30-31/h5-13,15-16H,3-4,14,17-19H2,1-2H3,(H,27,32)(H2,26,28,29)
InChIKeyCVYQBWIDHZJWCK-UHFFFAOYSA-N
XLogP3.33
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.33
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

N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
1-(3-butoxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111239584
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183196
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851616
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851424
N-[2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111851377
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
1-[3-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850547
4-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 17483548

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111850816) is N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccccc2Cn2cccn2)cc1.
What is the InChIKey of N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is CVYQBWIDHZJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-3-4-14-27-24(32)21-12-10-20(11-13-21)17-28-25(26-2)29-18-22-8-5-6-9-23(22)19-31-16-7-15-30-31/h5-13,15-16H,3-4,14,17-19H2,1-2H3,(H,27,32)(H2,26,28,29).
What are the key properties of N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 432.57 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111850816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).