(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine

C19H24ClF2N5 — CID 137381227

IUPAC(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine
SMILESC=N/C(NCc1ccccc1Cl)=C(N)\C(=N\CC1CC1)N1CCC(F)(F)C1
InChIInChI=1S/C19H24ClF2N5/c1-24-17(25-11-14-4-2-3-5-15(14)20)16(23)18(26-10-13-6-7-13)27-9-8-19(21,22)12-27/h2-5,13,25H,1,6-12,23H2/b17-16-,26-18-
InChIKeyFGECLXPFEIDGJR-LFMPDLKUSA-N
MW395.89 g/mol
LogP3.41
Rot. Bonds7

About (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine

(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine (PubChem CID 137381227) has the molecular formula C19H24ClF2N5 and a molecular weight of 395.89 g/mol. Its IUPAC name is (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine
PubChem CID137381227
Molecular FormulaC19H24ClF2N5
Molecular Weight395.89 g/mol
Exact Mass395.17
IUPAC Name(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine
SMILESC=N/C(NCc1ccccc1Cl)=C(N)\C(=N\CC1CC1)N1CCC(F)(F)C1
InChIInChI=1S/C19H24ClF2N5/c1-24-17(25-11-14-4-2-3-5-15(14)20)16(23)18(26-10-13-6-7-13)27-9-8-19(21,22)12-27/h2-5,13,25H,1,6-12,23H2/b17-16-,26-18-
InChIKeyFGECLXPFEIDGJR-LFMPDLKUSA-N
XLogP3.41
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine?
The IUPAC name of (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine (CID 137381227) is (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine is C=N/C(NCc1ccccc1Cl)=C(N)\C(=N\CC1CC1)N1CCC(F)(F)C1.
What is the InChIKey of (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine?
The InChIKey is FGECLXPFEIDGJR-LFMPDLKUSA-N. The full InChI is InChI=1S/C19H24ClF2N5/c1-24-17(25-11-14-4-2-3-5-15(14)20)16(23)18(26-10-13-6-7-13)27-9-8-19(21,22)12-27/h2-5,13,25H,1,6-12,23H2/b17-16-,26-18-.
What are the key properties of (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine?
(E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine has a molecular weight of 395.89 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-[(2-chlorophenyl)methyl]-3-(cyclopropylmethylimino)-3-(3,3-difluoropyrrolidin-1-yl)-1-(methylideneamino)prop-1-ene-1,2-diamine is sourced from PubChem (CID 137381227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).