N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide

C21H28N6O2 — CID 111633233

IUPACN-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H28N6O2/c1-15-6-4-9-18(26-15)27-19(28)11-13-25-21(23-3)24-12-10-16-7-5-8-17(14-16)20(29)22-2/h4-9,14H,10-13H2,1-3H3,(H,22,29)(H2,23,24,25)(H,26,27,28)
InChIKeyDCFLYKDSITWNAU-UHFFFAOYSA-N
MW396.50 g/mol
LogP1.49
Rot. Bonds8

About N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111633233) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111633233
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H28N6O2/c1-15-6-4-9-18(26-15)27-19(28)11-13-25-21(23-3)24-12-10-16-7-5-8-17(14-16)20(29)22-2/h4-9,14H,10-13H2,1-3H3,(H,22,29)(H2,23,24,25)(H,26,27,28)
InChIKeyDCFLYKDSITWNAU-UHFFFAOYSA-N
XLogP1.49
TPSA107.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.49
H-Bond Donors ≤ 54
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

3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111562970
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide (CID 111633233) is N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is DCFLYKDSITWNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-6-4-9-18(26-15)27-19(28)11-13-25-21(23-3)24-12-10-16-7-5-8-17(14-16)20(29)22-2/h4-9,14H,10-13H2,1-3H3,(H,22,29)(H2,23,24,25)(H,26,27,28).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 396.50 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111633233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).