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

C23H32N6O — CID 111326860

IUPAC3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H32N6O/c1-18-10-11-21(26-16-18)28-22(30)12-13-25-23(24-2)27-17-20(29-14-6-7-15-29)19-8-4-3-5-9-19/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H2,24,25,27)(H,26,28,30)
InChIKeyNXNKOIXYBOAYKL-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.72
Rot. Bonds8

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

3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111326860) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111326860
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H32N6O/c1-18-10-11-21(26-16-18)28-22(30)12-13-25-23(24-2)27-17-20(29-14-6-7-15-29)19-8-4-3-5-9-19/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H2,24,25,27)(H,26,28,30)
InChIKeyNXNKOIXYBOAYKL-UHFFFAOYSA-N
XLogP2.72
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111326859
3-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111323093
3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111007840
3-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111342855
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111416221
3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111135258
3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111677596
N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
3-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111291935
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111194494

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111326860) is 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1ccc(C)cn1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is NXNKOIXYBOAYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-18-10-11-21(26-16-18)28-22(30)12-13-25-23(24-2)27-17-20(29-14-6-7-15-29)19-8-4-3-5-9-19/h3-5,8-11,16,20H,6-7,12-15,17H2,1-2H3,(H2,24,25,27)(H,26,28,30).
What are the key properties of 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 408.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111326860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).