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

C23H32N6O — CID 111635995

IUPAC1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCc1ccccc1CN/C(=N\C)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C23H32N6O/c1-3-17-7-4-5-8-19(17)15-27-23(25-2)28-16-20-9-6-12-26-22(20)29-13-10-18(11-14-29)21(24)30/h4-9,12,18H,3,10-11,13-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyDAIBISUTLLTTOF-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.21
Rot. Bonds7

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

1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111635995) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111635995
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCc1ccccc1CN/C(=N\C)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C23H32N6O/c1-3-17-7-4-5-8-19(17)15-27-23(25-2)28-16-20-9-6-12-26-22(20)29-13-10-18(11-14-29)21(24)30/h4-9,12,18H,3,10-11,13-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyDAIBISUTLLTTOF-UHFFFAOYSA-N
XLogP2.21
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.21
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-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111635325
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635326
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111420654
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111420655
1-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111019374
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-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111575157

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111635995) is 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is CCc1ccccc1CN/C(=N\C)NCc1cccnc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is DAIBISUTLLTTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-3-17-7-4-5-8-19(17)15-27-23(25-2)28-16-20-9-6-12-26-22(20)29-13-10-18(11-14-29)21(24)30/h4-9,12,18H,3,10-11,13-16H2,1-2H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111635995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).