1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine

C19H29ClN4OS — CID 119158461

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCSCC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C19H29ClN4OS/c1-21-19(22-12-14-6-9-26-10-7-14)23-16-5-8-24(13-16)17-11-15(20)3-4-18(17)25-2/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyPDKBZLQSOLACGQ-UHFFFAOYSA-N
MW396.99 g/mol
LogP3.24
Rot. Bonds5

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine (PubChem CID 119158461) has the molecular formula C19H29ClN4OS and a molecular weight of 396.99 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
PubChem CID119158461
Molecular FormulaC19H29ClN4OS
Molecular Weight396.99 g/mol
Exact Mass396.18
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCSCC1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C19H29ClN4OS/c1-21-19(22-12-14-6-9-26-10-7-14)23-16-5-8-24(13-16)17-11-15(20)3-4-18(17)25-2/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyPDKBZLQSOLACGQ-UHFFFAOYSA-N
XLogP3.24
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 53.24
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]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111916915
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917226
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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111917315
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
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]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111917585
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119150423
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine (CID 119158461) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine is C/N=C(\NCC1CCSCC1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine?
The InChIKey is PDKBZLQSOLACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4OS/c1-21-19(22-12-14-6-9-26-10-7-14)23-16-5-8-24(13-16)17-11-15(20)3-4-18(17)25-2/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine has a molecular weight of 396.99 g/mol, XLogP of 3.24, 5 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]-2-methyl-3-(thian-4-ylmethyl)guanidine is sourced from PubChem (CID 119158461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).