1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C19H32IN5 — CID 111869931

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCC1CC1.I
InChIInChI=1S/C19H31N5.HI/c1-3-20-19(22-12-16-4-5-16)23-14-17-6-7-18(21-13-17)24-10-8-15(2)9-11-24;/h6-7,13,15-16H,3-5,8-12,14H2,1-2H3,(H2,20,22,23);1H
InChIKeyUGWHETGOTBBHPI-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.40
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111869931) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111869931
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCC1CC1.I
InChIInChI=1S/C19H31N5.HI/c1-3-20-19(22-12-16-4-5-16)23-14-17-6-7-18(21-13-17)24-10-8-15(2)9-11-24;/h6-7,13,15-16H,3-5,8-12,14H2,1-2H3,(H2,20,22,23);1H
InChIKeyUGWHETGOTBBHPI-UHFFFAOYSA-N
XLogP3.40
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-(3-methylbutan-2-yl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000296
1-cyclopentyl-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110989623
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416008
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629275
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967529
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111048779
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955572
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111629276
N,N-diethyl-3-[[N-ethyl-N'-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942084
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109478104
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187853

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111869931) is 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is UGWHETGOTBBHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-3-20-19(22-12-16-4-5-16)23-14-17-6-7-18(21-13-17)24-10-8-15(2)9-11-24;/h6-7,13,15-16H,3-5,8-12,14H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111869931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).