6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate

C45H72N2O4 — CID 177352905

IUPAC6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCOC(=O)C(C)c1ccc(C(=O)c2ccccc2)cc1)CCCN(C)C
InChIInChI=1S/C45H72N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-43(48)47(37-27-35-46(3)4)36-25-19-20-26-38-51-45(50)39(2)40-31-33-42(34-32-40)44(49)41-28-22-21-23-29-41/h21-23,28-29,31-34,39H,5-20,24-27,30,35-38H2,1-4H3
InChIKeyYGQNVOXBCVVFPZ-UHFFFAOYSA-N
MW705.08 g/mol
LogP11.17
Rot. Bonds31

About 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate

6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate (PubChem CID 177352905) has the molecular formula C45H72N2O4 and a molecular weight of 705.08 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
PubChem CID177352905
Molecular FormulaC45H72N2O4
Molecular Weight705.08 g/mol
Exact Mass704.55
IUPAC Name6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCOC(=O)C(C)c1ccc(C(=O)c2ccccc2)cc1)CCCN(C)C
InChIInChI=1S/C45H72N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-43(48)47(37-27-35-46(3)4)36-25-19-20-26-38-51-45(50)39(2)40-31-33-42(34-32-40)44(49)41-28-22-21-23-29-41/h21-23,28-29,31-34,39H,5-20,24-27,30,35-38H2,1-4H3
InChIKeyYGQNVOXBCVVFPZ-UHFFFAOYSA-N
XLogP11.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.08
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate with MolForge

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Related Compounds

heptadecan-9-yl 6-[3-(dimethylamino)propyl-[5-[2-(4-phenoxyphenyl)propanoyloxy]pentanoyl]amino]hexanoate
CID 177352969
pentyl (2S)-2-phenylpropanoate
CID 70845237
N,N-bis[3-(dimethylamino)propyl]decanamide
CID 86204992
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
N-[3-(dimethylamino)propyl]-4,4-didodecoxy-N-[6-[1-hydroxy-2-[4-(2-methylpropyl)phenyl]propoxy]hexyl]butanamide
CID 177352568
3-(dimethylamino)propyl 2-(4-bromophenyl)propanoate
CID 11723132
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
dihexyl 2-phenylpropanedioate
CID 19931020
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate?
The IUPAC name of 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate (CID 177352905) is 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate.
What is the SMILES notation for 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate?
The canonical SMILES for 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCOC(=O)C(C)c1ccc(C(=O)c2ccccc2)cc1)CCCN(C)C.
What is the InChIKey of 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate?
The InChIKey is YGQNVOXBCVVFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-43(48)47(37-27-35-46(3)4)36-25-19-20-26-38-51-45(50)39(2)40-31-33-42(34-32-40)44(49)41-28-22-21-23-29-41/h21-23,28-29,31-34,39H,5-20,24-27,30,35-38H2,1-4H3.
What are the key properties of 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate?
6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate has a molecular weight of 705.08 g/mol, XLogP of 11.17, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate is sourced from PubChem (CID 177352905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).