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

C26H30N6O2 — CID 138702138

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H30N6O2/c1-31-17-14-21(15-18-31)32(2)25(33)19-10-12-20(13-11-19)29-26(27)30-24-23(9-6-16-28-24)34-22-7-4-3-5-8-22/h3-13,16,21H,14-15,17-18H2,1-2H3,(H3,27,28,29,30)
InChIKeyCYEWESSUWJHCBT-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.10
Rot. Bonds6

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

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide (PubChem CID 138702138) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
PubChem CID138702138
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H30N6O2/c1-31-17-14-21(15-18-31)32(2)25(33)19-10-12-20(13-11-19)29-26(27)30-24-23(9-6-16-28-24)34-22-7-4-3-5-8-22/h3-13,16,21H,14-15,17-18H2,1-2H3,(H3,27,28,29,30)
InChIKeyCYEWESSUWJHCBT-UHFFFAOYSA-N
XLogP4.10
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
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

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 123448525
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-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159629440
4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 138702280
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
4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123937433
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
1-methyl-1-(1-methylpiperidin-4-yl)-3-(2-phenoxypyrimidin-5-yl)urea
CID 166280765
N-methyl-N-(1-methylpiperidin-4-yl)-3-pyridin-2-yloxybenzamide
CID 90596724
3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743192
4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid;4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N,1-dimethylpiperidin-4-amine;N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 158022974
bis(4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzoic acid);4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;bis(N,1-dimethylpiperidin-4-amine);N-methyl-N-(1-methylpiperidin-4-yl)-4-[(8-phenoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]benzamide;phenol
CID 157103877

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide (CID 138702138) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(N/C(N)=N/c3ncccc3Oc3ccccc3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The InChIKey is CYEWESSUWJHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-31-17-14-21(15-18-31)32(2)25(33)19-10-12-20(13-11-19)29-26(27)30-24-23(9-6-16-28-24)34-22-7-4-3-5-8-22/h3-13,16,21H,14-15,17-18H2,1-2H3,(H3,27,28,29,30).
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide has a molecular weight of 458.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide is sourced from PubChem (CID 138702138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).