3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

C22H29N5O — CID 111855432

IUPAC3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N5O/c1-17-9-10-19(25-15-17)27-20(28)11-14-24-21(23-2)26-16-22(12-6-13-22)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H2,23,24,26)(H,25,27,28)
InChIKeyRENDNMPCFATZOO-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.01
Rot. Bonds7

About 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111855432) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111855432
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N5O/c1-17-9-10-19(25-15-17)27-20(28)11-14-24-21(23-2)26-16-22(12-6-13-22)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H2,23,24,26)(H,25,27,28)
InChIKeyRENDNMPCFATZOO-UHFFFAOYSA-N
XLogP3.01
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
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

3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111856667
3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110958020
3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111326860
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111416221
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111326859
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111266891
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111677596
3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111003658

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111855432) is 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is RENDNMPCFATZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-9-10-19(25-15-17)27-20(28)11-14-24-21(23-2)26-16-22(12-6-13-22)18-7-4-3-5-8-18/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H2,23,24,26)(H,25,27,28).
What are the key properties of 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 379.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111855432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).