1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine

C28H36N4 — CID 142157614

IUPAC1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine
SMILESC=C(CN(/C=C\N)/C=C(\C)c1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H36N4/c1-22(26-12-11-25-9-6-10-27(25)17-26)18-32(16-14-29)19-23(2)30-28-13-15-31(21-28)20-24-7-4-3-5-8-24/h3-5,7-8,11-12,14,16-18,28,30H,2,6,9-10,13,15,19-21,29H2,1H3/b16-14-,22-18+
InChIKeyACEVBGYPOUJDKI-WBDPMBEMSA-N
MW428.62 g/mol
LogP4.65
Rot. Bonds9

About 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine

1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine (PubChem CID 142157614) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine
PubChem CID142157614
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Name1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine
SMILESC=C(CN(/C=C\N)/C=C(\C)c1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C28H36N4/c1-22(26-12-11-25-9-6-10-27(25)17-26)18-32(16-14-29)19-23(2)30-28-13-15-31(21-28)20-24-7-4-3-5-8-24/h3-5,7-8,11-12,14,16-18,28,30H,2,6,9-10,13,15,19-21,29H2,1H3/b16-14-,22-18+
InChIKeyACEVBGYPOUJDKI-WBDPMBEMSA-N
XLogP4.65
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine (CID 142157614) is 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine is C=C(CN(/C=C\N)/C=C(\C)c1ccc2c(c1)CCC2)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine?
The InChIKey is ACEVBGYPOUJDKI-WBDPMBEMSA-N. The full InChI is InChI=1S/C28H36N4/c1-22(26-12-11-25-9-6-10-27(25)17-26)18-32(16-14-29)19-23(2)30-28-13-15-31(21-28)20-24-7-4-3-5-8-24/h3-5,7-8,11-12,14,16-18,28,30H,2,6,9-10,13,15,19-21,29H2,1H3/b16-14-,22-18+.
What are the key properties of 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine?
1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine has a molecular weight of 428.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(Z)-2-aminoethenyl]-2-N-(1-benzylpyrrolidin-3-yl)-1-N-[(E)-2-(2,3-dihydro-1H-inden-5-yl)prop-1-enyl]prop-2-ene-1,2-diamine is sourced from PubChem (CID 142157614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).