1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C21H38IN5O2 — CID 119156066

IUPAC1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCCC2)CCOCC1)NC1CCN(C(=O)C2CC2)CC1.I
InChIInChI=1S/C21H37N5O2.HI/c1-22-20(24-18-6-12-25(13-7-18)19(27)17-4-5-17)23-16-21(8-14-28-15-9-21)26-10-2-3-11-26;/h17-18H,2-16H2,1H3,(H2,22,23,24);1H
InChIKeyJVAYMMFBSUKOKH-UHFFFAOYSA-N
MW519.47 g/mol
LogP1.82
Rot. Bonds5

About 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119156066) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID119156066
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCCC2)CCOCC1)NC1CCN(C(=O)C2CC2)CC1.I
InChIInChI=1S/C21H37N5O2.HI/c1-22-20(24-18-6-12-25(13-7-18)19(27)17-4-5-17)23-16-21(8-14-28-15-9-21)26-10-2-3-11-26;/h17-18H,2-16H2,1H3,(H2,22,23,24);1H
InChIKeyJVAYMMFBSUKOKH-UHFFFAOYSA-N
XLogP1.82
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119152536
methyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111992948
ethyl 4-[[N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111497699
2-methyl-1-prop-2-enyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111548537
1-cyclopentyl-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111495844
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-[(1-hydroxycyclobutyl)methyl]-2-methyl-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119156149
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111497648
2-[[N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119158319
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111140323
1-(1-ethylsulfonylpiperidin-4-yl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111990993
1-cyclohexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 110957024

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 119156066) is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(N2CCCC2)CCOCC1)NC1CCN(C(=O)C2CC2)CC1.I.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is JVAYMMFBSUKOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-22-20(24-18-6-12-25(13-7-18)19(27)17-4-5-17)23-16-21(8-14-28-15-9-21)26-10-2-3-11-26;/h17-18H,2-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119156066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).