N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide

C22H37N5O — CID 111320742

IUPACN-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C22H37N5O/c1-4-23-21(26-18-22(2,3)27-15-9-6-10-16-27)24-14-13-20(28)25-17-19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,25,28)(H2,23,24,26)
InChIKeyVEMUSMBRNGWZRL-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.51
Rot. Bonds9

About N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide

N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111320742) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111320742
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C22H37N5O/c1-4-23-21(26-18-22(2,3)27-15-9-6-10-16-27)24-14-13-20(28)25-17-19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,25,28)(H2,23,24,26)
InChIKeyVEMUSMBRNGWZRL-UHFFFAOYSA-N
XLogP2.51
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.51
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

N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
N-benzyl-3-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide
CID 111657842
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111321120
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320800
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111320061
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192434
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111710994
N-benzyl-2-[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]acetamide
CID 111314876
N-benzyl-3-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111345368
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313737

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide (CID 111320742) is N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(C)(C)N1CCCCC1)NCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is VEMUSMBRNGWZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-4-23-21(26-18-22(2,3)27-15-9-6-10-16-27)24-14-13-20(28)25-17-19-11-7-5-8-12-19/h5,7-8,11-12H,4,6,9-10,13-18H2,1-3H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 387.57 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111320742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).