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

C21H36IN5 — CID 111870309

IUPAC1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCC1CC1.I
InChIInChI=1S/C21H35N5.HI/c1-3-22-21(23-15-18-9-10-18)24-16-19-7-5-6-8-20(19)17-26-13-11-25(4-2)12-14-26;/h5-8,18H,3-4,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyDLCQJEPOYURNKC-UHFFFAOYSA-N
MW485.46 g/mol
LogP2.91
Rot. Bonds8

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

1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111870309) has the molecular formula C21H36IN5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111870309
Molecular FormulaC21H36IN5
Molecular Weight485.46 g/mol
Exact Mass485.20
IUPAC Name1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCC1CC1.I
InChIInChI=1S/C21H35N5.HI/c1-3-22-21(23-15-18-9-10-18)24-16-19-7-5-6-8-20(19)17-26-13-11-25(4-2)12-14-26;/h5-8,18H,3-4,9-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyDLCQJEPOYURNKC-UHFFFAOYSA-N
XLogP2.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 52.91
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-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110964500
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375024
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126386
1-(cyclopropylmethyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111867515
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-(2-cyclopropylethyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111604750
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111577661
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851527

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111870309) is 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCN(CC)CC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DLCQJEPOYURNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5.HI/c1-3-22-21(23-15-18-9-10-18)24-16-19-7-5-6-8-20(19)17-26-13-11-25(4-2)12-14-26;/h5-8,18H,3-4,9-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 2.91, 8 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-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111870309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).