methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate

C21H34N4O4 — CID 111925155

IUPACmethyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H34N4O4/c1-5-22-21(23-10-7-6-8-20(26)29-4)24-16-9-11-25(15-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16H,5-11,15H2,1-4H3,(H2,22,23,24)
InChIKeyGXIFZABMFBFYEG-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.18
Rot. Bonds10

About methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate

methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate (PubChem CID 111925155) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
PubChem CID111925155
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Namemethyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C21H34N4O4/c1-5-22-21(23-10-7-6-8-20(26)29-4)24-16-9-11-25(15-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16H,5-11,15H2,1-4H3,(H2,22,23,24)
InChIKeyGXIFZABMFBFYEG-UHFFFAOYSA-N
XLogP2.18
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111925003
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111925131
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
N-butan-2-yl-3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111924876
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate (CID 111925155) is methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate?
The InChIKey is GXIFZABMFBFYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-5-22-21(23-10-7-6-8-20(26)29-4)24-16-9-11-25(15-16)17-12-18(27-2)14-19(13-17)28-3/h12-14,16H,5-11,15H2,1-4H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate?
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate has a molecular weight of 406.53 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 111925155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).