[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid

C27H36N2O4 — CID 155685371

IUPAC[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid
SMILESCC.CCN(CC)Cc1ccc2cc(COC(N)=O)ccc2c1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O2.C8H8O2.C2H6/c1-3-19(4-2)11-13-5-7-16-10-14(12-21-17(18)20)6-8-15(16)9-13;1-6-2-4-7(5-3-6)8(9)10;1-2/h5-10H,3-4,11-12H2,1-2H3,(H2,18,20);2-5H,1H3,(H,9,10);1-2H3
InChIKeyJTYAQXOCTDGQRE-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.00
Rot. Bonds7

About [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid

[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid (PubChem CID 155685371) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid.

Molecular Properties

Compound Name[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid
PubChem CID155685371
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid
SMILESCC.CCN(CC)Cc1ccc2cc(COC(N)=O)ccc2c1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O2.C8H8O2.C2H6/c1-3-19(4-2)11-13-5-7-16-10-14(12-21-17(18)20)6-8-15(16)9-13;1-6-2-4-7(5-3-6)8(9)10;1-2/h5-10H,3-4,11-12H2,1-2H3,(H2,18,20);2-5H,1H3,(H,9,10);1-2H3
InChIKeyJTYAQXOCTDGQRE-UHFFFAOYSA-N
XLogP6.00
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(acetyloxymethyl)naphthalene-2-carboxylic acid
CID 15589960
4-[ethyl-[(6-methylnaphthalen-2-yl)methyl]amino]butanoic acid
CID 144687720
[6-(diethylaminomethyl)naphthalen-2-yl]methyl N-[2-fluoro-4-(methylcarbamoyl)phenyl]carbamate
CID 71261390
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
anthracene;4-methylbenzoic acid
CID 175030135
N'-[4-(diethylaminomethyl)benzoyl]-2,4-dimethylbenzohydrazide
CID 43069979
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000

Frequently Asked Questions

What is the IUPAC name of [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid?
The IUPAC name of [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid (CID 155685371) is [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid.
What is the SMILES notation for [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid?
The canonical SMILES for [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid is CC.CCN(CC)Cc1ccc2cc(COC(N)=O)ccc2c1.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid?
The InChIKey is JTYAQXOCTDGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C8H8O2.C2H6/c1-3-19(4-2)11-13-5-7-16-10-14(12-21-17(18)20)6-8-15(16)9-13;1-6-2-4-7(5-3-6)8(9)10;1-2/h5-10H,3-4,11-12H2,1-2H3,(H2,18,20);2-5H,1H3,(H,9,10);1-2H3.
What are the key properties of [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid?
[6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylaminomethyl)naphthalen-2-yl]methyl carbamate;ethane;4-methylbenzoic acid is sourced from PubChem (CID 155685371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).