N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide

C35H63NO5 — CID 102146420

IUPACN-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N(C)CC(O)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C35H63NO5/c1-4-6-8-10-12-14-16-18-20-22-26-40-33-25-24-31(35(39)36(3)29-32(38)30-37)28-34(33)41-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,37-38H,4-23,26-27,29-30H2,1-3H3
InChIKeyMFTFQCOHPOGFTF-UHFFFAOYSA-N
MW577.89 g/mol
LogP8.71
Rot. Bonds28

About N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide

N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide (PubChem CID 102146420) has the molecular formula C35H63NO5 and a molecular weight of 577.89 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide
PubChem CID102146420
Molecular FormulaC35H63NO5
Molecular Weight577.89 g/mol
Exact Mass577.47
IUPAC NameN-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N(C)CC(O)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C35H63NO5/c1-4-6-8-10-12-14-16-18-20-22-26-40-33-25-24-31(35(39)36(3)29-32(38)30-37)28-34(33)41-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,37-38H,4-23,26-27,29-30H2,1-3H3
InChIKeyMFTFQCOHPOGFTF-UHFFFAOYSA-N
XLogP8.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 102070035
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
N-[(2R)-2,3-dihydroxypropyl]-4-(3-fluoro-4-methoxyphenyl)-N-methylbenzamide
CID 126443638
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide (CID 102146420) is N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide is CCCCCCCCCCCCOc1ccc(C(=O)N(C)CC(O)CO)cc1OCCCCCCCCCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide?
The InChIKey is MFTFQCOHPOGFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63NO5/c1-4-6-8-10-12-14-16-18-20-22-26-40-33-25-24-31(35(39)36(3)29-32(38)30-37)28-34(33)41-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32,37-38H,4-23,26-27,29-30H2,1-3H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide?
N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide has a molecular weight of 577.89 g/mol, XLogP of 8.71, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide is sourced from PubChem (CID 102146420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).