methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate

C20H31BrN4O2 — CID 111917815

IUPACmethyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H31BrN4O2/c1-3-22-20(23-13-6-4-5-7-19(26)27-2)24-17-12-14-25(15-17)18-10-8-16(21)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyQPCIEHDNRKTCNX-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.32
Rot. Bonds9

About methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate

methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate (PubChem CID 111917815) has the molecular formula C20H31BrN4O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
PubChem CID111917815
Molecular FormulaC20H31BrN4O2
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC Namemethyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
SMILESCCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H31BrN4O2/c1-3-22-20(23-13-6-4-5-7-19(26)27-2)24-17-12-14-25(15-17)18-10-8-16(21)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyQPCIEHDNRKTCNX-UHFFFAOYSA-N
XLogP3.32
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111917879
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
methyl 7-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111921438
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111917821
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111925300
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111917874
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The IUPAC name of methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate (CID 111917815) is methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate.
What is the SMILES notation for methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The canonical SMILES for methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate is CCN/C(=N\CCCCCC(=O)OC)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
The InChIKey is QPCIEHDNRKTCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2/c1-3-22-20(23-13-6-4-5-7-19(26)27-2)24-17-12-14-25(15-17)18-10-8-16(21)9-11-18/h8-11,17H,3-7,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate?
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate has a molecular weight of 439.40 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate is sourced from PubChem (CID 111917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).