1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C18H27ClN4 — CID 111961071

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NCC(c1cccc(Cl)c1)N1CCCC1)NC1CC1C
InChIInChI=1S/C18H27ClN4/c1-13-10-16(13)22-18(20-2)21-12-17(23-8-3-4-9-23)14-6-5-7-15(19)11-14/h5-7,11,13,16-17H,3-4,8-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyVZINSHYRDDYURK-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111961071) has the molecular formula C18H27ClN4 and a molecular weight of 334.89 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111961071
Molecular FormulaC18H27ClN4
Molecular Weight334.89 g/mol
Exact Mass334.19
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(/NCC(c1cccc(Cl)c1)N1CCCC1)NC1CC1C
InChIInChI=1S/C18H27ClN4/c1-13-10-16(13)22-18(20-2)21-12-17(23-8-3-4-9-23)14-6-5-7-15(19)11-14/h5-7,11,13,16-17H,3-4,8-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyVZINSHYRDDYURK-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.05
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

1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963706
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111691083
1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961619
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111008677
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933948
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894728
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428530

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111961071) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(/NCC(c1cccc(Cl)c1)N1CCCC1)NC1CC1C.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is VZINSHYRDDYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-13-10-16(13)22-18(20-2)21-12-17(23-8-3-4-9-23)14-6-5-7-15(19)11-14/h5-7,11,13,16-17H,3-4,8-10,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 334.89 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111961071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).