1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

C19H30F2IN5 — CID 111920270

IUPAC1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C19H29F2N5.HI/c1-13(25(3)16-5-6-16)11-23-19(22-2)24-15-8-9-26(12-15)18-7-4-14(20)10-17(18)21;/h4,7,10,13,15-16H,5-6,8-9,11-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyKIOHKSULJASZQP-UHFFFAOYSA-N
MW493.38 g/mol
LogP2.81
Rot. Bonds6

About 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide

1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (PubChem CID 111920270) has the molecular formula C19H30F2IN5 and a molecular weight of 493.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
PubChem CID111920270
Molecular FormulaC19H30F2IN5
Molecular Weight493.38 g/mol
Exact Mass493.15
IUPAC Name1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)N(C)C1CC1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C19H29F2N5.HI/c1-13(25(3)16-5-6-16)11-23-19(22-2)24-15-8-9-26(12-15)18-7-4-14(20)10-17(18)21;/h4,7,10,13,15-16H,5-6,8-9,11-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyKIOHKSULJASZQP-UHFFFAOYSA-N
XLogP2.81
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 52.81
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-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910584
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
N-butan-2-yl-4-[[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920607
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide (CID 111920270) is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)N(C)C1CC1)NC1CCN(c2ccc(F)cc2F)C1.I.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
The InChIKey is KIOHKSULJASZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5.HI/c1-13(25(3)16-5-6-16)11-23-19(22-2)24-15-8-9-26(12-15)18-7-4-14(20)10-17(18)21;/h4,7,10,13,15-16H,5-6,8-9,11-12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide has a molecular weight of 493.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111920270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).