(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine

C27H33N3 — CID 126514685

IUPAC(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine
SMILESC#Cc1ccc(C2CCN(C(=C)c3ccc(C)c(NCCC(C)/C=C\N)c3)C2)cc1
InChIInChI=1S/C27H33N3/c1-5-23-7-10-24(11-8-23)26-14-17-30(19-26)22(4)25-9-6-21(3)27(18-25)29-16-13-20(2)12-15-28/h1,6-12,15,18,20,26,29H,4,13-14,16-17,19,28H2,2-3H3/b15-12-
InChIKeyIKJXZCGNXKNOJZ-QINSGFPZSA-N
MW399.58 g/mol
LogP5.35
Rot. Bonds8

About (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine

(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine (PubChem CID 126514685) has the molecular formula C27H33N3 and a molecular weight of 399.58 g/mol. Its IUPAC name is (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine.

Molecular Properties

Compound Name(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine
PubChem CID126514685
Molecular FormulaC27H33N3
Molecular Weight399.58 g/mol
Exact Mass399.27
IUPAC Name(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine
SMILESC#Cc1ccc(C2CCN(C(=C)c3ccc(C)c(NCCC(C)/C=C\N)c3)C2)cc1
InChIInChI=1S/C27H33N3/c1-5-23-7-10-24(11-8-23)26-14-17-30(19-26)22(4)25-9-6-21(3)27(18-25)29-16-13-20(2)12-15-28/h1,6-12,15,18,20,26,29H,4,13-14,16-17,19,28H2,2-3H3/b15-12-
InChIKeyIKJXZCGNXKNOJZ-QINSGFPZSA-N
XLogP5.35
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine?
The IUPAC name of (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine (CID 126514685) is (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine.
What is the SMILES notation for (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine?
The canonical SMILES for (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine is C#Cc1ccc(C2CCN(C(=C)c3ccc(C)c(NCCC(C)/C=C\N)c3)C2)cc1.
What is the InChIKey of (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine?
The InChIKey is IKJXZCGNXKNOJZ-QINSGFPZSA-N. The full InChI is InChI=1S/C27H33N3/c1-5-23-7-10-24(11-8-23)26-14-17-30(19-26)22(4)25-9-6-21(3)27(18-25)29-16-13-20(2)12-15-28/h1,6-12,15,18,20,26,29H,4,13-14,16-17,19,28H2,2-3H3/b15-12-.
What are the key properties of (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine?
(Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine has a molecular weight of 399.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[5-[1-[3-(4-ethynylphenyl)pyrrolidin-1-yl]ethenyl]-2-methylphenyl]-3-methylpent-1-ene-1,5-diamine is sourced from PubChem (CID 126514685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).