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

C14H31IN4 — CID 111160155

IUPAC1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCCN1C)NCC.I
InChIInChI=1S/C14H30N4.HI/c1-5-7-10-18(4)14(15-6-2)16-12-13-9-8-11-17(13)3;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyLMXBDIOEHACCMI-UHFFFAOYSA-N
MW382.33 g/mol
LogP2.40
Rot. Bonds6

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

1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111160155) has the molecular formula C14H31IN4 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111160155
Molecular FormulaC14H31IN4
Molecular Weight382.33 g/mol
Exact Mass382.16
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CC1CCCN1C)NCC.I
InChIInChI=1S/C14H30N4.HI/c1-5-7-10-18(4)14(15-6-2)16-12-13-9-8-11-17(13)3;/h13H,5-12H2,1-4H3,(H,15,16);1H
InChIKeyLMXBDIOEHACCMI-UHFFFAOYSA-N
XLogP2.40
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111293709
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158928
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
tert-butyl 3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111159544
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
4-acetyl-N-ethyl-N'-[(1-methylpyrrolidin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964070
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111247458

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111160155) is 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N/CC1CCCN1C)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is LMXBDIOEHACCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4.HI/c1-5-7-10-18(4)14(15-6-2)16-12-13-9-8-11-17(13)3;/h13H,5-12H2,1-4H3,(H,15,16);1H.
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 382.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).