N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide

C25H33NO4 — CID 143314244

IUPACN-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ccc(C(=O)CC(CC(C)C)C(O)O)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-24(28)26-22-13-11-19(12-14-22)18-7-9-20(10-8-18)23(27)16-21(25(29)30)15-17(2)3/h7-14,17,21,25,29-30H,4-6,15-16H2,1-3H3,(H,26,28)
InChIKeyHPDQIEVOJJTPOI-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.03
Rot. Bonds11

About N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide

N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide (PubChem CID 143314244) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide
PubChem CID143314244
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC NameN-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ccc(C(=O)CC(CC(C)C)C(O)O)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-24(28)26-22-13-11-19(12-14-22)18-7-9-20(10-8-18)23(27)16-21(25(29)30)15-17(2)3/h7-14,17,21,25,29-30H,4-6,15-16H2,1-3H3,(H,26,28)
InChIKeyHPDQIEVOJJTPOI-UHFFFAOYSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936
{4-[(4-Tert-butylbenzoyl)amino]phenyl}acetic acid
CID 5111487
4-[(4-Propan-2-ylphenyl)carbamoyl]benzoic acid
CID 13632707
2-[4-[(4-Phenylbenzoyl)amino]phenyl]acetic acid
CID 25767990
3-{4-[(Phenylcarbonyl)amino]phenyl}propanoic acid
CID 17341529
Methyl {4-[(4-tert-butylbenzoyl)amino]phenyl}acetate
CID 894181
Ethyl {4-[(4-tert-butylbenzoyl)amino]phenyl}acetate
CID 894520
2-[4-[(4-Tert-butylbenzoyl)amino]phenyl]propanoic acid
CID 24106478
(E)-4-oxo-N-phenyl-4-(4-propan-2-ylphenyl)but-2-enamide
CID 71654019
(2S)-3-[3-[[4-[[2-(4-tert-butylphenyl)acetyl]amino]benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 122184722
(2S)-3-[3-[[4-(hexanoylamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 122184723
4-[4-[(4-Tert-butylbenzoyl)amino]phenyl]butanoic acid
CID 145982794

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide?
The IUPAC name of N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide (CID 143314244) is N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide.
What is the SMILES notation for N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide?
The canonical SMILES for N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(-c2ccc(C(=O)CC(CC(C)C)C(O)O)cc2)cc1.
What is the InChIKey of N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide?
The InChIKey is HPDQIEVOJJTPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-5-6-24(28)26-22-13-11-19(12-14-22)18-7-9-20(10-8-18)23(27)16-21(25(29)30)15-17(2)3/h7-14,17,21,25,29-30H,4-6,15-16H2,1-3H3,(H,26,28).
What are the key properties of N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide?
N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide has a molecular weight of 411.54 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide is sourced from PubChem (CID 143314244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).