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

C23H32N6O2 — CID 111250783

IUPAC1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C23H32N6O2/c1-3-25-23(27-15-17-6-4-8-20(14-17)31-2)28-16-19-7-5-11-26-22(19)29-12-9-18(10-13-29)21(24)30/h4-8,11,14,18H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyZDNFAWRAOCSHFA-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.05
Rot. Bonds8

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

1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 111250783) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
PubChem CID111250783
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1cccnc1N1CCC(C(N)=O)CC1
InChIInChI=1S/C23H32N6O2/c1-3-25-23(27-15-17-6-4-8-20(14-17)31-2)28-16-19-7-5-11-26-22(19)29-12-9-18(10-13-29)21(24)30/h4-8,11,14,18H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,30)(H2,25,27,28)
InChIKeyZDNFAWRAOCSHFA-UHFFFAOYSA-N
XLogP2.05
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[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-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662
1-[3-[[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111216897
1-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111605982
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111928132
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[[[ethylamino-(nonylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111386133
1-[3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111928131
1-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 110992164
1-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111952721
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111177046

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide (CID 111250783) is 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is CCN/C(=N\Cc1cccc(OC)c1)NCc1cccnc1N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is ZDNFAWRAOCSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-3-25-23(27-15-17-6-4-8-20(14-17)31-2)28-16-19-7-5-11-26-22(19)29-12-9-18(10-13-29)21(24)30/h4-8,11,14,18H,3,9-10,12-13,15-16H2,1-2H3,(H2,24,30)(H2,25,27,28).
What are the key properties of 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide?
1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 111250783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).