4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C26H38N8O2 — CID 138702280

IUPAC4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(OCN)CC3)cc2)CC1
InChIInChI=1S/C26H38N8O2/c1-32-14-9-21(10-15-32)33(2)25(35)19-5-7-20(8-6-19)30-26(28)31-24-23(4-3-13-29-24)34-16-11-22(12-17-34)36-18-27/h3-8,13,21-22H,9-12,14-18,27H2,1-2H3,(H3,28,29,30,31)
InChIKeyZBDWKDWIWXAWIX-UHFFFAOYSA-N
MW494.64 g/mol
LogP2.21
Rot. Bonds7

About 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 138702280) has the molecular formula C26H38N8O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID138702280
Molecular FormulaC26H38N8O2
Molecular Weight494.64 g/mol
Exact Mass494.31
IUPAC Name4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(OCN)CC3)cc2)CC1
InChIInChI=1S/C26H38N8O2/c1-32-14-9-21(10-15-32)33(2)25(35)19-5-7-20(8-6-19)30-26(28)31-24-23(4-3-13-29-24)34-16-11-22(12-17-34)36-18-27/h3-8,13,21-22H,9-12,14-18,27H2,1-2H3,(H3,28,29,30,31)
InChIKeyZBDWKDWIWXAWIX-UHFFFAOYSA-N
XLogP2.21
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159629440
4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123856178
4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123937433
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide
CID 138702019
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 123448525
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 138702138
4-[[(E)-N'-[3-[1-(3-aminoazetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 144802205
4-ethyl-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091378
2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
CID 144801721
2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116082
4-(chloromethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43333302
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 138702280) is 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3N3CCC(OCN)CC3)cc2)CC1.
What is the InChIKey of 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is ZBDWKDWIWXAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O2/c1-32-14-9-21(10-15-32)33(2)25(35)19-5-7-20(8-6-19)30-26(28)31-24-23(4-3-13-29-24)34-16-11-22(12-17-34)36-18-27/h3-8,13,21-22H,9-12,14-18,27H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 494.64 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 138702280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).