3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine

C20H27Cl2N3O — CID 147364645

IUPAC3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine
SMILESC/C(C=C(N)OC[C@@H]1CC[C@@H]1CN1CCCC1)=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl2N3O/c1-14(24-17-6-7-18(21)19(22)11-17)10-20(23)26-13-16-5-4-15(16)12-25-8-2-3-9-25/h6-7,10-11,15-16H,2-5,8-9,12-13,23H2,1H3/b20-10?,24-14+/t15-,16+/m1/s1
InChIKeyXGAQZBMNOHTSDP-LRDLVCQCSA-N
MW396.36 g/mol
LogP5.02
Rot. Bonds7

About 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine

3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine (PubChem CID 147364645) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine
PubChem CID147364645
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine
SMILESC/C(C=C(N)OC[C@@H]1CC[C@@H]1CN1CCCC1)=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H27Cl2N3O/c1-14(24-17-6-7-18(21)19(22)11-17)10-20(23)26-13-16-5-4-15(16)12-25-8-2-3-9-25/h6-7,10-11,15-16H,2-5,8-9,12-13,23H2,1H3/b20-10?,24-14+/t15-,16+/m1/s1
InChIKeyXGAQZBMNOHTSDP-LRDLVCQCSA-N
XLogP5.02
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine?
The IUPAC name of 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine (CID 147364645) is 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine is C/C(C=C(N)OC[C@@H]1CC[C@@H]1CN1CCCC1)=N\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine?
The InChIKey is XGAQZBMNOHTSDP-LRDLVCQCSA-N. The full InChI is InChI=1S/C20H27Cl2N3O/c1-14(24-17-6-7-18(21)19(22)11-17)10-20(23)26-13-16-5-4-15(16)12-25-8-2-3-9-25/h6-7,10-11,15-16H,2-5,8-9,12-13,23H2,1H3/b20-10?,24-14+/t15-,16+/m1/s1.
What are the key properties of 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine?
3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine has a molecular weight of 396.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)imino-1-[[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclobutyl]methoxy]but-1-en-1-amine is sourced from PubChem (CID 147364645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).