1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C21H40IN5O — CID 111348239

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C21H39N5O.HI/c1-2-22-21(23-12-6-15-25-14-5-3-4-7-20(25)27)24-13-16-26(19-10-11-19)17-18-8-9-18;/h18-19H,2-17H2,1H3,(H2,22,23,24);1H
InChIKeyDCTFPTVQBZBIOI-UHFFFAOYSA-N
MW505.49 g/mol
LogP2.83
Rot. Bonds11

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348239) has the molecular formula C21H40IN5O and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111348239
Molecular FormulaC21H40IN5O
Molecular Weight505.49 g/mol
Exact Mass505.23
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCN(CC1CC1)C1CC1.I
InChIInChI=1S/C21H39N5O.HI/c1-2-22-21(23-12-6-15-25-14-5-3-4-7-20(25)27)24-13-16-26(19-10-11-19)17-18-8-9-18;/h18-19H,2-17H2,1H3,(H2,22,23,24);1H
InChIKeyDCTFPTVQBZBIOI-UHFFFAOYSA-N
XLogP2.83
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 52.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
3-[[N-ethyl-N'-[3-(2-oxoazepan-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111348313
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147172
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348113
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347894
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111348267

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348239) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCN(CC1CC1)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is DCTFPTVQBZBIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O.HI/c1-2-22-21(23-12-6-15-25-14-5-3-4-7-20(25)27)24-13-16-26(19-10-11-19)17-18-8-9-18;/h18-19H,2-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.49 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).