N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide

C24H39N3O2 — CID 10431179

IUPACN-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
SMILESCCNCC(CNCC)NC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C24H39N3O2/c1-6-25-17-22(18-26-7-2)27-24(28)21-11-13-23(14-12-21)29-16-15-20(5)10-8-9-19(3)4/h9,11-15,22,25-26H,6-8,10,16-18H2,1-5H3,(H,27,28)/b20-15+
InChIKeySWDMMDJEUOMEDS-HMMYKYKNSA-N
MW401.60 g/mol
LogP4.08
Rot. Bonds14

About N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide

N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide (PubChem CID 10431179) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide.

Molecular Properties

Compound NameN-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
PubChem CID10431179
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC NameN-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
SMILESCCNCC(CNCC)NC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C24H39N3O2/c1-6-25-17-22(18-26-7-2)27-24(28)21-11-13-23(14-12-21)29-16-15-20(5)10-8-9-19(3)4/h9,11-15,22,25-26H,6-8,10,16-18H2,1-5H3,(H,27,28)/b20-15+
InChIKeySWDMMDJEUOMEDS-HMMYKYKNSA-N
XLogP4.08
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
CID 90738229
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-(2-pyridin-2-ylethyl)benzamide
CID 15434237
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
CID 51350003
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
CID 70191866
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749372
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
N-(1,2-diethylpyrazolidin-4-yl)-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzenecarbothioamide
CID 22101898

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide?
The IUPAC name of N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide (CID 10431179) is N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide.
What is the SMILES notation for N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide?
The canonical SMILES for N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide is CCNCC(CNCC)NC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide?
The InChIKey is SWDMMDJEUOMEDS-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-6-25-17-22(18-26-7-2)27-24(28)21-11-13-23(14-12-21)29-16-15-20(5)10-8-9-19(3)4/h9,11-15,22,25-26H,6-8,10,16-18H2,1-5H3,(H,27,28)/b20-15+.
What are the key properties of N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide?
N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide has a molecular weight of 401.60 g/mol, XLogP of 4.08, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide is sourced from PubChem (CID 10431179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).