2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C21H36IN5O2S — CID 111017912

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)NCC)CC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-3-13-26-14-11-18(12-15-26)24-21(22-4-2)23-16-17-5-9-20(10-6-17)29(27,28)25-19-7-8-19;/h5-6,9-10,18-19,25H,3-4,7-8,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyFFJOPCIGAYCKKB-UHFFFAOYSA-N
MW549.52 g/mol
LogP2.67
Rot. Bonds9

About 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111017912) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111017912
Molecular FormulaC21H36IN5O2S
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)NCC)CC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-3-13-26-14-11-18(12-15-26)24-21(22-4-2)23-16-17-5-9-20(10-6-17)29(27,28)25-19-7-8-19;/h5-6,9-10,18-19,25H,3-4,7-8,11-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyFFJOPCIGAYCKKB-UHFFFAOYSA-N
XLogP2.67
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
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

1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019669
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019234
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760306
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019235
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019248
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111984654
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
1-[4-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111019020
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-(3-butoxypropyl)-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239262

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111017912) is 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(S(=O)(=O)NC3CC3)cc2)NCC)CC1.I.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is FFJOPCIGAYCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-3-13-26-14-11-18(12-15-26)24-21(22-4-2)23-16-17-5-9-20(10-6-17)29(27,28)25-19-7-8-19;/h5-6,9-10,18-19,25H,3-4,7-8,11-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111017912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).