1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C22H30N6O — CID 111244267

IUPAC1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H30N6O/c1-16-5-7-17(8-6-16)14-26-22(24-2)27-15-19-4-3-11-25-21(19)28-12-9-18(10-13-28)20(23)29/h3-8,11,18H,9-10,12-15H2,1-2H3,(H2,23,29)(H2,24,26,27)
InChIKeyZIABYODZCFJOJW-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.96
Rot. Bonds6

About 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111244267) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111244267
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C22H30N6O/c1-16-5-7-17(8-6-16)14-26-22(24-2)27-15-19-4-3-11-25-21(19)28-12-9-18(10-13-28)20(23)29/h3-8,11,18H,9-10,12-15H2,1-2H3,(H2,23,29)(H2,24,26,27)
InChIKeyZIABYODZCFJOJW-UHFFFAOYSA-N
XLogP1.96
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.96
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

1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111420655
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111602672
1-[3-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111626458
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[3-[[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157
1-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111584476
1-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111183123
1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111019374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111244267) is 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is C/N=C(\NCc1ccc(C)cc1)NCc1cccnc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is ZIABYODZCFJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16-5-7-17(8-6-16)14-26-22(24-2)27-15-19-4-3-11-25-21(19)28-12-9-18(10-13-28)20(23)29/h3-8,11,18H,9-10,12-15H2,1-2H3,(H2,23,29)(H2,24,26,27).
What are the key properties of 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111244267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).