1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C14H31IN4 — CID 111151529

IUPAC1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCN(CC)C1)NCC.I
InChIInChI=1S/C14H30N4.HI/c1-4-7-9-16-14(15-5-2)17-11-13-8-10-18(6-3)12-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyGKWDCPRIKOTVCS-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.30
Rot. Bonds7

About 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111151529) has the molecular formula C14H31IN4 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111151529
Molecular FormulaC14H31IN4
Molecular Weight382.33 g/mol
Exact Mass382.16
IUPAC Name1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1CCN(CC)C1)NCC.I
InChIInChI=1S/C14H30N4.HI/c1-4-7-9-16-14(15-5-2)17-11-13-8-10-18(6-3)12-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H
InChIKeyGKWDCPRIKOTVCS-UHFFFAOYSA-N
XLogP2.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370557
1-butyl-3-ethyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111761383
1-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-prop-2-enylguanidine
CID 110982009
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]guanidine
CID 111392249
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111718390
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971773
1-ethyl-3-(3-phenylpropyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111198721
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188328
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111387565

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111151529) is 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1CCN(CC)C1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GKWDCPRIKOTVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.HI/c1-4-7-9-16-14(15-5-2)17-11-13-8-10-18(6-3)12-13;/h13H,4-12H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 382.33 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111151529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).