2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine

C18H25ClN4 — CID 111848869

IUPAC2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(c1cccc(Cl)c1)N1CCCC1)NCC
InChIInChI=1S/C18H25ClN4/c1-3-10-21-18(20-4-2)22-14-17(23-11-5-6-12-23)15-8-7-9-16(19)13-15/h1,7-9,13,17H,4-6,10-12,14H2,2H3,(H2,20,21,22)
InChIKeyZFJUEQIBWCUPRN-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.67
Rot. Bonds6

About 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine

2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111848869) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111848869
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CC(c1cccc(Cl)c1)N1CCCC1)NCC
InChIInChI=1S/C18H25ClN4/c1-3-10-21-18(20-4-2)22-14-17(23-11-5-6-12-23)15-8-7-9-16(19)13-15/h1,7-9,13,17H,4-6,10-12,14H2,2H3,(H2,20,21,22)
InChIKeyZFJUEQIBWCUPRN-UHFFFAOYSA-N
XLogP2.67
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111849199
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111383632
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111224339
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629465
2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111944194
N'-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960788
1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111054522
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013647
1-cyclopentyl-3-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110991711

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111848869) is 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CC(c1cccc(Cl)c1)N1CCCC1)NCC.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is ZFJUEQIBWCUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4/c1-3-10-21-18(20-4-2)22-14-17(23-11-5-6-12-23)15-8-7-9-16(19)13-15/h1,7-9,13,17H,4-6,10-12,14H2,2H3,(H2,20,21,22).
What are the key properties of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 332.88 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).