N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate

C31H34N2O5 — CID 158492469

IUPACN-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate
SMILESCC(=O)NCCc1cc(CO)c2ccccc2c1.COC(=O)c1cc(CCNC(C)=O)cc2ccccc12
InChIInChI=1S/C16H17NO3.C15H17NO2/c1-11(18)17-8-7-12-9-13-5-3-4-6-14(13)15(10-12)16(19)20-2;1-11(18)16-7-6-12-8-13-4-2-3-5-15(13)14(9-12)10-17/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);2-5,8-9,17H,6-7,10H2,1H3,(H,16,18)
InChIKeyHIWDHYGPBCYQFC-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.32
Rot. Bonds8

About N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate

N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate (PubChem CID 158492469) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate.

Molecular Properties

Compound NameN-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate
PubChem CID158492469
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC NameN-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate
SMILESCC(=O)NCCc1cc(CO)c2ccccc2c1.COC(=O)c1cc(CCNC(C)=O)cc2ccccc12
InChIInChI=1S/C16H17NO3.C15H17NO2/c1-11(18)17-8-7-12-9-13-5-3-4-6-14(13)15(10-12)16(19)20-2;1-11(18)16-7-6-12-8-13-4-2-3-5-15(13)14(9-12)10-17/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);2-5,8-9,17H,6-7,10H2,1H3,(H,16,18)
InChIKeyHIWDHYGPBCYQFC-UHFFFAOYSA-N
XLogP4.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
N-[2-[3-(hydroxymethyl)-7-methoxynaphthalen-1-yl]ethyl]acetamide
CID 25167837
methyl 3-bromonaphthalene-1-carboxylate
CID 11311609
(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate
CID 139830003
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 3-methylsulfinylnaphthalene-1-carboxylate
CID 22622393
N-(2-benzo[e][1]benzofuran-4-ylethyl)acetamide
CID 70294413
methyl 1-[2-(2-naphthalen-2-ylethylamino)-2-oxoethyl]indole-3-carboxylate
CID 35028911
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate?
The IUPAC name of N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate (CID 158492469) is N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate.
What is the SMILES notation for N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate?
The canonical SMILES for N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate is CC(=O)NCCc1cc(CO)c2ccccc2c1.COC(=O)c1cc(CCNC(C)=O)cc2ccccc12.
What is the InChIKey of N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate?
The InChIKey is HIWDHYGPBCYQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.C15H17NO2/c1-11(18)17-8-7-12-9-13-5-3-4-6-14(13)15(10-12)16(19)20-2;1-11(18)16-7-6-12-8-13-4-2-3-5-15(13)14(9-12)10-17/h3-6,9-10H,7-8H2,1-2H3,(H,17,18);2-5,8-9,17H,6-7,10H2,1H3,(H,16,18).
What are the key properties of N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate?
N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(hydroxymethyl)naphthalen-2-yl]ethyl]acetamide;methyl 3-(2-acetamidoethyl)naphthalene-1-carboxylate is sourced from PubChem (CID 158492469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).