1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine

C18H27ClN4 — CID 111867858

IUPAC1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H27ClN4/c1-20-18(21-12-14-7-8-14)22-13-17(23-9-2-3-10-23)15-5-4-6-16(19)11-15/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyMYMLTXZJPJQXOF-UHFFFAOYSA-N
MW334.89 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine

1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine (PubChem CID 111867858) 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]-3-(cyclopropylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
PubChem CID111867858
Molecular FormulaC18H27ClN4
Molecular Weight334.89 g/mol
Exact Mass334.19
IUPAC Name1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C18H27ClN4/c1-20-18(21-12-14-7-8-14)22-13-17(23-9-2-3-10-23)15-5-4-6-16(19)11-15/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyMYMLTXZJPJQXOF-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961071
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894728
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110933948
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428530
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111347407
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141266
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111789468
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415281
1-[(2S)-2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2,3-dimethylguanidine
CID 99845927
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine (CID 111867858) is 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine is C/N=C(\NCC1CC1)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The InChIKey is MYMLTXZJPJQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-20-18(21-12-14-7-8-14)22-13-17(23-9-2-3-10-23)15-5-4-6-16(19)11-15/h4-6,11,14,17H,2-3,7-10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine has a molecular weight of 334.89 g/mol, XLogP of 3.05, 6 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]-3-(cyclopropylmethyl)-2-methylguanidine is sourced from PubChem (CID 111867858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).