3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

C21H29N5O — CID 111947925

IUPAC3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-16-9-8-12-18(25-16)26-19(27)13-14-23-20(22-4)24-15-21(2,3)17-10-6-5-7-11-17/h5-12H,13-15H2,1-4H3,(H2,22,23,24)(H,25,26,27)
InChIKeyRQWHSPGWLFXTPF-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.86
Rot. Bonds7

About 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide

3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 111947925) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID111947925
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
SMILESC/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)(C)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-16-9-8-12-18(25-16)26-19(27)13-14-23-20(22-4)24-15-21(2,3)17-10-6-5-7-11-17/h5-12H,13-15H2,1-4H3,(H2,22,23,24)(H,25,26,27)
InChIKeyRQWHSPGWLFXTPF-UHFFFAOYSA-N
XLogP2.86
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.86
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'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111372980
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'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111856667
3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111890816
3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111266164
3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111230119
3-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111232652
3-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111181667
3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111956787
3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109431233
3-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111625070

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide (CID 111947925) is 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is C/N=C(/NCCC(=O)Nc1cccc(C)n1)NCC(C)(C)c1ccccc1.
What is the InChIKey of 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is RQWHSPGWLFXTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-9-8-12-18(25-16)26-19(27)13-14-23-20(22-4)24-15-21(2,3)17-10-6-5-7-11-17/h5-12H,13-15H2,1-4H3,(H2,22,23,24)(H,25,26,27).
What are the key properties of 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide?
3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 367.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111947925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).