N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

C24H35NO4 — CID 162657430

IUPACN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12
InChIInChI=1S/C24H35NO4/c1-3-4-5-6-9-16-29-23-13-12-20(21-10-7-8-11-22(21)23)14-15-24(17-26,18-27)25-19(2)28/h7-8,10-13,26-27H,3-6,9,14-18H2,1-2H3,(H,25,28)
InChIKeyQPINGMVIDLGKAG-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.98
Rot. Bonds13

About N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide

N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (PubChem CID 162657430) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
PubChem CID162657430
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC NameN-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12
InChIInChI=1S/C24H35NO4/c1-3-4-5-6-9-16-29-23-13-12-20(21-10-7-8-11-22(21)23)14-15-24(17-26,18-27)25-19(2)28/h7-8,10-13,26-27H,3-6,9,14-18H2,1-2H3,(H,25,28)
InChIKeyQPINGMVIDLGKAG-UHFFFAOYSA-N
XLogP3.98
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The IUPAC name of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide (CID 162657430) is N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The canonical SMILES for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is CCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12.
What is the InChIKey of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
The InChIKey is QPINGMVIDLGKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-3-4-5-6-9-16-29-23-13-12-20(21-10-7-8-11-22(21)23)14-15-24(17-26,18-27)25-19(2)28/h7-8,10-13,26-27H,3-6,9,14-18H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide?
N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide has a molecular weight of 401.55 g/mol, XLogP of 3.98, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-heptoxynaphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide is sourced from PubChem (CID 162657430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).