1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

C22H29FN6O — CID 111285593

IUPAC1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H29FN6O/c1-25-22(28(2)15-16-5-3-7-19(23)13-16)27-14-18-6-4-10-26-21(18)29-11-8-17(9-12-29)20(24)30/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3,(H2,24,30)(H,25,27)
InChIKeyDOJIVUDHECKPQQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.13
Rot. Bonds6

About 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide

1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111285593) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111285593
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESC/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H29FN6O/c1-25-22(28(2)15-16-5-3-7-19(23)13-16)27-14-18-6-4-10-26-21(18)29-11-8-17(9-12-29)20(24)30/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3,(H2,24,30)(H,25,27)
InChIKeyDOJIVUDHECKPQQ-UHFFFAOYSA-N
XLogP2.13
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
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,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111299012
1-[3-[[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111395791
1-[3-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111281483
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111420655
1-[3-[[(5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 126774314
2-(3-fluorophenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093862
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111299306
1-[3-[[(2-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 56827310

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111285593) is 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is C/N=C(/NCc1cccnc1N1CCC(C(N)=O)CC1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is DOJIVUDHECKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-25-22(28(2)15-16-5-3-7-19(23)13-16)27-14-18-6-4-10-26-21(18)29-11-8-17(9-12-29)20(24)30/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3,(H2,24,30)(H,25,27).
What are the key properties of 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111285593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).