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

C27H32N6O2 — CID 123448525

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-32-17-14-23(15-18-32)33(2)26(34)21-10-12-22(13-11-21)30-27(28)31-25-24(9-6-16-29-25)35-19-20-7-4-3-5-8-20/h3-13,16,23H,14-15,17-19H2,1-2H3,(H3,28,29,30,31)
InChIKeyJHFRIGISTGEIEA-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.89
Rot. Bonds7

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

N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide (PubChem CID 123448525) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
PubChem CID123448525
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-32-17-14-23(15-18-32)33(2)26(34)21-10-12-22(13-11-21)30-27(28)31-25-24(9-6-16-29-25)35-19-20-7-4-3-5-8-20/h3-13,16,23H,14-15,17-19H2,1-2H3,(H3,28,29,30,31)
InChIKeyJHFRIGISTGEIEA-UHFFFAOYSA-N
XLogP3.89
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.89
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-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 138702138
4-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 138702280
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
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-(4-cyanophenyl)-2-(3-phenylmethoxy-2-pyridinyl)guanidine
CID 54462075
1-methyl-1-(1-methylpyrrolidin-3-yl)-3-(2-phenylmethoxyphenyl)urea
CID 72928602
N-methyl-4-phenylmethoxy-N-[1-(2-pyrazin-2-ylacetyl)piperidin-4-yl]benzamide
CID 58347672
4-ethyl-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091378
N-methyl-N-(1-methylpiperidin-4-yl)-4-[1-(2-phenylethyl)piperidin-4-yl]oxybenzamide
CID 26328291

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide (CID 123448525) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide is CN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3OCc3ccccc3)cc2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
The InChIKey is JHFRIGISTGEIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-32-17-14-23(15-18-32)33(2)26(34)21-10-12-22(13-11-21)30-27(28)31-25-24(9-6-16-29-25)35-19-20-7-4-3-5-8-20/h3-13,16,23H,14-15,17-19H2,1-2H3,(H3,28,29,30,31).
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide?
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide has a molecular weight of 472.59 g/mol, XLogP of 3.89, 7 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-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide is sourced from PubChem (CID 123448525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).