2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H33ClN4 — CID 111774898

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33ClN4/c1-4-23-20(25-19-8-12-26(13-9-19)16(2)3)24-15-21(10-11-21)17-6-5-7-18(22)14-17/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyUJLYHNNDEXMMCX-UHFFFAOYSA-N
MW376.98 g/mol
LogP3.80
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111774898) has the molecular formula C21H33ClN4 and a molecular weight of 376.98 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111774898
Molecular FormulaC21H33ClN4
Molecular Weight376.98 g/mol
Exact Mass376.24
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33ClN4/c1-4-23-20(25-19-8-12-26(13-9-19)16(2)3)24-15-21(10-11-21)17-6-5-7-18(22)14-17/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H2,23,24,25)
InChIKeyUJLYHNNDEXMMCX-UHFFFAOYSA-N
XLogP3.80
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316275
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963033
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190184
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111774898) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is UJLYHNNDEXMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4/c1-4-23-20(25-19-8-12-26(13-9-19)16(2)3)24-15-21(10-11-21)17-6-5-7-18(22)14-17/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 376.98 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111774898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).