2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide

C17H35N5O — CID 111371125

IUPAC2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(/NCCCN1CCCCC1C)NCCNC(=O)C(C)C
InChIInChI=1S/C17H35N5O/c1-14(2)16(23)19-10-11-21-17(18-4)20-9-7-13-22-12-6-5-8-15(22)3/h14-15H,5-13H2,1-4H3,(H,19,23)(H2,18,20,21)
InChIKeyQQJMWEXCLORNSX-UHFFFAOYSA-N
MW325.50 g/mol
LogP1.19
Rot. Bonds8

About 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide

2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111371125) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
PubChem CID111371125
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(/NCCCN1CCCCC1C)NCCNC(=O)C(C)C
InChIInChI=1S/C17H35N5O/c1-14(2)16(23)19-10-11-21-17(18-4)20-9-7-13-22-12-6-5-8-15(22)3/h14-15H,5-13H2,1-4H3,(H,19,23)(H2,18,20,21)
InChIKeyQQJMWEXCLORNSX-UHFFFAOYSA-N
XLogP1.19
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propanamide
CID 111370601
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371547
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401115
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111371374
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371247
1-cyclopropyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110934011

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide (CID 111371125) is 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide is C/N=C(/NCCCN1CCCCC1C)NCCNC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is QQJMWEXCLORNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O/c1-14(2)16(23)19-10-11-21-17(18-4)20-9-7-13-22-12-6-5-8-15(22)3/h14-15H,5-13H2,1-4H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide?
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 325.50 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111371125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).