(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide

C26H37NO4 — CID 162646815

IUPAC(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide
SMILESC/C=C/C(=O)NC(CO)(CO)CCc1ccc(OCCCCCCC)c2ccccc12
InChIInChI=1S/C26H37NO4/c1-3-5-6-7-10-18-31-24-15-14-21(22-12-8-9-13-23(22)24)16-17-26(19-28,20-29)27-25(30)11-4-2/h4,8-9,11-15,28-29H,3,5-7,10,16-20H2,1-2H3,(H,27,30)/b11-4+
InChIKeyCCINTISQIKEKIN-NYYWCZLTSA-N
MW427.59 g/mol
LogP4.54
Rot. Bonds14

About (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide

(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide (PubChem CID 162646815) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide
PubChem CID162646815
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide
SMILESC/C=C/C(=O)NC(CO)(CO)CCc1ccc(OCCCCCCC)c2ccccc12
InChIInChI=1S/C26H37NO4/c1-3-5-6-7-10-18-31-24-15-14-21(22-12-8-9-13-23(22)24)16-17-26(19-28,20-29)27-25(30)11-4-2/h4,8-9,11-15,28-29H,3,5-7,10,16-20H2,1-2H3,(H,27,30)/b11-4+
InChIKeyCCINTISQIKEKIN-NYYWCZLTSA-N
XLogP4.54
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.54
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-(3H-Benzo[f]chromen-10-yl)-ethyl]-acetamide
CID 15340632
N-[2-(2-ethoxynaphthalen-1-yl)ethyl]acetamide
CID 44350163
(E)-N-(1-adamantyl)-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 11462580
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 162657430
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-methoxynaphthalen-1-yl)butan-2-yl]acetamide
CID 141409921
N-(1,1-Dimethyl-2-hydroxyethyl)-2-methoxy-1-naphthalenecarboxamide
CID 4193970
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-hydroxynaphthalen-1-yl)butan-2-yl]acetamide
CID 162643177
tert-butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
CID 162645123
benzyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
CID 162645684
N-[4-[4-[(4-butylphenyl)methoxy]naphthalen-1-yl]-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 162656277
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]hexanamide
CID 162661268
butyl N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]carbamate
CID 162665215

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide (CID 162646815) is (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide is C/C=C/C(=O)NC(CO)(CO)CCc1ccc(OCCCCCCC)c2ccccc12.
What is the InChIKey of (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide?
The InChIKey is CCINTISQIKEKIN-NYYWCZLTSA-N. The full InChI is InChI=1S/C26H37NO4/c1-3-5-6-7-10-18-31-24-15-14-21(22-12-8-9-13-23(22)24)16-17-26(19-28,20-29)27-25(30)11-4-2/h4,8-9,11-15,28-29H,3,5-7,10,16-20H2,1-2H3,(H,27,30)/b11-4+.
What are the key properties of (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide?
(E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide has a molecular weight of 427.59 g/mol, XLogP of 4.54, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]but-2-enamide is sourced from PubChem (CID 162646815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).