1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine

C20H32ClN5O — CID 111917587

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine
SMILESCCN(CCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1)C1CC1
InChIInChI=1S/C20H32ClN5O/c1-4-25(17-6-7-17)12-10-23-20(22-2)24-16-9-11-26(14-16)18-13-15(21)5-8-19(18)27-3/h5,8,13,16-17H,4,6-7,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyKEHZQIDQCMQWKG-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.58
Rot. Bonds8

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine (PubChem CID 111917587) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine
PubChem CID111917587
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine
SMILESCCN(CCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1)C1CC1
InChIInChI=1S/C20H32ClN5O/c1-4-25(17-6-7-17)12-10-23-20(22-2)24-16-9-11-26(14-16)18-13-15(21)5-8-19(18)27-3/h5,8,13,16-17H,4,6-7,9-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyKEHZQIDQCMQWKG-UHFFFAOYSA-N
XLogP2.58
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111925665
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917570
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111917424
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine (CID 111917587) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine is CCN(CCN/C(=N\C)NC1CCN(c2cc(Cl)ccc2OC)C1)C1CC1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine?
The InChIKey is KEHZQIDQCMQWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-4-25(17-6-7-17)12-10-23-20(22-2)24-16-9-11-26(14-16)18-13-15(21)5-8-19(18)27-3/h5,8,13,16-17H,4,6-7,9-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine has a molecular weight of 393.96 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111917587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).