N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide

C22H36N2O3 — CID 14853059

IUPACN-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCCCCCC)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C22H36N2O3/c1-5-7-8-9-13-23-22(26)19-11-12-21(18(14-19)10-6-2)27-16-20(25)15-24-17(3)4/h6,11-12,14,17,20,24-25H,2,5,7-10,13,15-16H2,1,3-4H3,(H,23,26)
InChIKeyAFHWVCKYASNHCT-UHFFFAOYSA-N
MW376.54 g/mol
LogP3.46
Rot. Bonds14

About N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide

N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide (PubChem CID 14853059) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
PubChem CID14853059
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC NameN-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCCCCCC)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C22H36N2O3/c1-5-7-8-9-13-23-22(26)19-11-12-21(18(14-19)10-6-2)27-16-20(25)15-24-17(3)4/h6,11-12,14,17,20,24-25H,2,5,7-10,13,15-16H2,1,3-4H3,(H,23,26)
InChIKeyAFHWVCKYASNHCT-UHFFFAOYSA-N
XLogP3.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-N-pentylbenzamide
CID 14853054
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 97301213
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
CID 10590566
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
3-chloro-N-cyclopropyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853127
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
N-[3-(dimethylamino)propyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21173960
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
1-N,4-N-dioctadecyl-2-tetradecoxybenzene-1,4-dicarboxamide
CID 101293037

Frequently Asked Questions

What is the IUPAC name of N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide?
The IUPAC name of N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide (CID 14853059) is N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide.
What is the SMILES notation for N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide?
The canonical SMILES for N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCCCCCC)ccc1OCC(O)CNC(C)C.
What is the InChIKey of N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide?
The InChIKey is AFHWVCKYASNHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-5-7-8-9-13-23-22(26)19-11-12-21(18(14-19)10-6-2)27-16-20(25)15-24-17(3)4/h6,11-12,14,17,20,24-25H,2,5,7-10,13,15-16H2,1,3-4H3,(H,23,26).
What are the key properties of N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide?
N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide has a molecular weight of 376.54 g/mol, XLogP of 3.46, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide is sourced from PubChem (CID 14853059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).