(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide

C26H35N3O2 — CID 70374606

IUPAC(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide
SMILESCCCCC1=C(/C=C/C(=O)NCCCCN2C=NC=CC2)CCc2cc(OC)ccc21
InChIInChI=1S/C26H35N3O2/c1-3-4-8-24-21(9-10-22-19-23(31-2)12-13-25(22)24)11-14-26(30)28-16-5-6-17-29-18-7-15-27-20-29/h7,11-15,19-20H,3-6,8-10,16-18H2,1-2H3,(H,28,30)/b14-11+
InChIKeyJCQDHZPQWUITPI-SDNWHVSQSA-N
MW421.59 g/mol
LogP4.90
Rot. Bonds11

About (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide

(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide (PubChem CID 70374606) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide
PubChem CID70374606
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide
SMILESCCCCC1=C(/C=C/C(=O)NCCCCN2C=NC=CC2)CCc2cc(OC)ccc21
InChIInChI=1S/C26H35N3O2/c1-3-4-8-24-21(9-10-22-19-23(31-2)12-13-25(22)24)11-14-26(30)28-16-5-6-17-29-18-7-15-27-20-29/h7,11-15,19-20H,3-6,8-10,16-18H2,1-2H3,(H,28,30)/b14-11+
InChIKeyJCQDHZPQWUITPI-SDNWHVSQSA-N
XLogP4.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide (CID 70374606) is (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide is CCCCC1=C(/C=C/C(=O)NCCCCN2C=NC=CC2)CCc2cc(OC)ccc21.
What is the InChIKey of (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide?
The InChIKey is JCQDHZPQWUITPI-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-4-8-24-21(9-10-22-19-23(31-2)12-13-25(22)24)11-14-26(30)28-16-5-6-17-29-18-7-15-27-20-29/h7,11-15,19-20H,3-6,8-10,16-18H2,1-2H3,(H,28,30)/b14-11+.
What are the key properties of (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide?
(E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide has a molecular weight of 421.59 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-6-methoxy-3,4-dihydronaphthalen-2-yl)-N-[4-(4H-pyrimidin-3-yl)butyl]prop-2-enamide is sourced from PubChem (CID 70374606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).