N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C22H37N5O — CID 111568195

IUPACN-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H37N5O/c1-4-20-12-8-9-16-27(20)17-15-25-22(23-2)24-14-13-21(28)26(3)18-19-10-6-5-7-11-19/h5-7,10-11,20H,4,8-9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyKGWVAZFGDIKQHU-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.46
Rot. Bonds9

About N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111568195) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111568195
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCC1CCCCN1CCN/C(=N/C)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C22H37N5O/c1-4-20-12-8-9-16-27(20)17-15-25-22(23-2)24-14-13-21(28)26(3)18-19-10-6-5-7-11-19/h5-7,10-11,20H,4,8-9,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyKGWVAZFGDIKQHU-UHFFFAOYSA-N
XLogP2.46
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.46
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

N-benzyl-3-(2-ethylpiperidin-1-yl)-N-methylpropanamide
CID 109020436
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
N-benzyl-2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111567572
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568351
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568758
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111919433
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
2-(dimethylamino)-N-[3-[[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111568050
3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111568144
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine
CID 111568817
N-benzyl-3-(2-ethylpiperidin-1-yl)-N-phenylpropanamide
CID 109032779

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111568195) is N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is CCC1CCCCN1CCN/C(=N/C)NCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is KGWVAZFGDIKQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-4-20-12-8-9-16-27(20)17-15-25-22(23-2)24-14-13-21(28)26(3)18-19-10-6-5-7-11-19/h5-7,10-11,20H,4,8-9,12-18H2,1-3H3,(H2,23,24,25).
What are the key properties of N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 387.57 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111568195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).