3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C20H27N5O — CID 111289579

IUPAC3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H27N5O/c1-15-8-10-17(11-9-15)14-25(4)20(21-3)22-13-12-19(26)24-18-7-5-6-16(2)23-18/h5-11H,12-14H2,1-4H3,(H,21,22)(H,23,24,26)
InChIKeyTXCYYHSEOGNQQH-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.73
Rot. Bonds6

About 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111289579) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111289579
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C20H27N5O/c1-15-8-10-17(11-9-15)14-25(4)20(21-3)22-13-12-19(26)24-18-7-5-6-16(2)23-18/h5-11H,12-14H2,1-4H3,(H,21,22)(H,23,24,26)
InChIKeyTXCYYHSEOGNQQH-UHFFFAOYSA-N
XLogP2.73
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110951922
3-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111272399
methyl 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111289238
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111289898
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
N-(2-chloro-4-methylphenyl)-3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111285359
N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111289097
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110983021
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

Frequently Asked Questions

What is the IUPAC name of 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111289579) is 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is TXCYYHSEOGNQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-15-8-10-17(11-9-15)14-25(4)20(21-3)22-13-12-19(26)24-18-7-5-6-16(2)23-18/h5-11H,12-14H2,1-4H3,(H,21,22)(H,23,24,26).
What are the key properties of 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111289579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).