1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

C21H39N5O2 — CID 111347896

IUPAC1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C21H39N5O2/c1-3-22-21(23-13-9-16-25-15-7-4-5-11-19(25)27)24-14-12-20(28)26-17-8-6-10-18(26)2/h18H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyZHOLCPYWLJBPSB-UHFFFAOYSA-N
MW393.58 g/mol
LogP2.13
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111347896) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111347896
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC Name1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCC(=O)N1CCCCC1C
InChIInChI=1S/C21H39N5O2/c1-3-22-21(23-13-9-16-25-15-7-4-5-11-19(25)27)24-14-12-20(28)26-17-8-6-10-18(26)2/h18H,3-17H2,1-2H3,(H2,22,23,24)
InChIKeyZHOLCPYWLJBPSB-UHFFFAOYSA-N
XLogP2.13
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348629
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
N-cyclopropyl-4-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]butanamide
CID 111347772
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111391247
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348291
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922932

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111347896) is 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCC(=O)N1CCCCC1C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is ZHOLCPYWLJBPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-3-22-21(23-13-9-16-25-15-7-4-5-11-19(25)27)24-14-12-20(28)26-17-8-6-10-18(26)2/h18H,3-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 393.58 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111347896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).