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

C21H35N5O — CID 111320034

IUPACN-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C21H35N5O/c1-21(2,26-14-8-5-9-15-26)17-25-20(22-3)23-13-12-19(27)24-16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H,24,27)(H2,22,23,25)
InChIKeyPYIIPJISOWCFLC-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.12
Rot. Bonds8

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

N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111320034) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111320034
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC NameN-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C21H35N5O/c1-21(2,26-14-8-5-9-15-26)17-25-20(22-3)23-13-12-19(27)24-16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H,24,27)(H2,22,23,25)
InChIKeyPYIIPJISOWCFLC-UHFFFAOYSA-N
XLogP2.12
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.12
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-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320742
2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111320737
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111765598
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130
N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 110965696
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111320195

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide (CID 111320034) is N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NCc1ccccc1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is PYIIPJISOWCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-21(2,26-14-8-5-9-15-26)17-25-20(22-3)23-13-12-19(27)24-16-18-10-6-4-7-11-18/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H,24,27)(H2,22,23,25).
What are the key properties of N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 373.55 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).