(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine

C31H39N3 — CID 142148553

IUPAC(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccncc1)N(CCCC)/C(=C/CC)c1ccccc1
InChIInChI=1S/C31H39N3/c1-4-7-23-34(31(14-5-2)29-17-12-9-13-18-29)30(6-3)26-33(24-27-15-10-8-11-16-27)25-28-19-21-32-22-20-28/h6,8-22H,4-5,7,23-26H2,1-3H3/b30-6-,31-14+
InChIKeyAHZWFSXXKNZDBW-HECGJODLSA-N
MW453.67 g/mol
LogP7.54
Rot. Bonds13

About (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine

(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine (PubChem CID 142148553) has the molecular formula C31H39N3 and a molecular weight of 453.67 g/mol. Its IUPAC name is (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine
PubChem CID142148553
Molecular FormulaC31H39N3
Molecular Weight453.67 g/mol
Exact Mass453.31
IUPAC Name(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine
SMILESC/C=C(/CN(Cc1ccccc1)Cc1ccncc1)N(CCCC)/C(=C/CC)c1ccccc1
InChIInChI=1S/C31H39N3/c1-4-7-23-34(31(14-5-2)29-17-12-9-13-18-29)30(6-3)26-33(24-27-15-10-8-11-16-27)25-28-19-21-32-22-20-28/h6,8-22H,4-5,7,23-26H2,1-3H3/b30-6-,31-14+
InChIKeyAHZWFSXXKNZDBW-HECGJODLSA-N
XLogP7.54
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine?
The IUPAC name of (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine (CID 142148553) is (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine.
What is the SMILES notation for (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine?
The canonical SMILES for (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine is C/C=C(/CN(Cc1ccccc1)Cc1ccncc1)N(CCCC)/C(=C/CC)c1ccccc1.
What is the InChIKey of (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine?
The InChIKey is AHZWFSXXKNZDBW-HECGJODLSA-N. The full InChI is InChI=1S/C31H39N3/c1-4-7-23-34(31(14-5-2)29-17-12-9-13-18-29)30(6-3)26-33(24-27-15-10-8-11-16-27)25-28-19-21-32-22-20-28/h6,8-22H,4-5,7,23-26H2,1-3H3/b30-6-,31-14+.
What are the key properties of (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine?
(Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine has a molecular weight of 453.67 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-phenylbut-1-enyl]-1-N-(pyridin-4-ylmethyl)but-2-ene-1,2-diamine is sourced from PubChem (CID 142148553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).