3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C18H21Cl2N5O — CID 111198078

IUPAC3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N5O/c1-12-4-3-5-16(24-12)25-17(26)8-9-22-18(21-2)23-11-13-6-7-14(19)10-15(13)20/h3-7,10H,8-9,11H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyRDIQYMOKIXTPCO-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.39
Rot. Bonds6

About 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111198078) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111198078
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N5O/c1-12-4-3-5-16(24-12)25-17(26)8-9-22-18(21-2)23-11-13-6-7-14(19)10-15(13)20/h3-7,10H,8-9,11H2,1-2H3,(H2,21,22,23)(H,24,25,26)
InChIKeyRDIQYMOKIXTPCO-UHFFFAOYSA-N
XLogP3.39
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111878718
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109431233
3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111956787
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111197789
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110983020
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
N-(6-methyl-2-pyridinyl)-3-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111393912

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111198078) is 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(\NCCC(=O)Nc1cccc(C)n1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is RDIQYMOKIXTPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O/c1-12-4-3-5-16(24-12)25-17(26)8-9-22-18(21-2)23-11-13-6-7-14(19)10-15(13)20/h3-7,10H,8-9,11H2,1-2H3,(H2,21,22,23)(H,24,25,26).
What are the key properties of 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 394.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111198078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).