2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide

C20H30N6O — CID 111904275

IUPAC2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCCn2cccn2)c1
InChIInChI=1S/C20H30N6O/c1-4-16(2)19(27)25-18-9-5-8-17(14-18)15-23-20(21-3)22-10-6-12-26-13-7-11-24-26/h5,7-9,11,13-14,16H,4,6,10,12,15H2,1-3H3,(H,25,27)(H2,21,22,23)
InChIKeyMTLKXEACDZQTFE-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.62
Rot. Bonds9

About 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111904275) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111904275
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCCn2cccn2)c1
InChIInChI=1S/C20H30N6O/c1-4-16(2)19(27)25-18-9-5-8-17(14-18)15-23-20(21-3)22-10-6-12-26-13-7-11-24-26/h5,7-9,11,13-14,16H,4,6,10,12,15H2,1-3H3,(H,25,27)(H2,21,22,23)
InChIKeyMTLKXEACDZQTFE-UHFFFAOYSA-N
XLogP2.62
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.62
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-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
N-[3-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111240192
N-methyl-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111903715
N-[3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111248245
2-methyl-N-[3-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111370976
N-[3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111324532
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111401211
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
2-methyl-N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 110967845
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111613622

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111904275) is 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CN/C(=N/C)NCCCn2cccn2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is MTLKXEACDZQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-4-16(2)19(27)25-18-9-5-8-17(14-18)15-23-20(21-3)22-10-6-12-26-13-7-11-24-26/h5,7-9,11,13-14,16H,4,6,10,12,15H2,1-3H3,(H,25,27)(H2,21,22,23).
What are the key properties of 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 370.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111904275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).