4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide

C24H38Cl2N2O2 — CID 89147243

IUPAC4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
SMILESCCNCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)CC
InChIInChI=1S/C24H38Cl2N2O2/c1-3-23(29)22(8-6-18-27-4-2)28-24(30)9-5-7-19-10-12-20(13-11-19)21(14-16-25)15-17-26/h10-13,21-22,27H,3-9,14-18H2,1-2H3,(H,28,30)
InChIKeyFQODDGMZSMGJHC-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.20
Rot. Bonds17

About 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide

4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide (PubChem CID 89147243) has the molecular formula C24H38Cl2N2O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide.

Molecular Properties

Compound Name4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
PubChem CID89147243
Molecular FormulaC24H38Cl2N2O2
Molecular Weight457.49 g/mol
Exact Mass456.23
IUPAC Name4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
SMILESCCNCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)CC
InChIInChI=1S/C24H38Cl2N2O2/c1-3-23(29)22(8-6-18-27-4-2)28-24(30)9-5-7-19-10-12-20(13-11-19)21(14-16-25)15-17-26/h10-13,21-22,27H,3-9,14-18H2,1-2H3,(H,28,30)
InChIKeyFQODDGMZSMGJHC-UHFFFAOYSA-N
XLogP5.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]hexanoic acid
CID 58107663
(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
CID 158191606
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1,5-dichloropentan-3-yl)phenyl]butanoylamino]-N'-[2-(2-ethoxyethoxy)ethyl]butanediamide
CID 88984681
ethane;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639484
2-[4-(3,4-difluorophenyl)butanoylamino]pentanoic acid
CID 82224521
N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 119509353
N-(1-chlorobutan-2-yl)-4-phenylbutanamide
CID 114294201
ethane;(2S)-N-(4-methylpentyl)-2-[4-(4-methylphenyl)butanoylamino]-5-(propan-2-ylamino)pentanamide;2-[4-(4-methylphenyl)butanoylamino]-N-pentyl-5-(propan-2-ylamino)pentanamide
CID 171639733
(2S)-2-[3-(3-chloro-4-methylphenyl)propanoylamino]hexanoic acid
CID 107144182
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide?
The IUPAC name of 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide (CID 89147243) is 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide.
What is the SMILES notation for 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide?
The canonical SMILES for 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide is CCNCCCC(NC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)CC.
What is the InChIKey of 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide?
The InChIKey is FQODDGMZSMGJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Cl2N2O2/c1-3-23(29)22(8-6-18-27-4-2)28-24(30)9-5-7-19-10-12-20(13-11-19)21(14-16-25)15-17-26/h10-13,21-22,27H,3-9,14-18H2,1-2H3,(H,28,30).
What are the key properties of 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide?
4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide has a molecular weight of 457.49 g/mol, XLogP of 5.20, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide is sourced from PubChem (CID 89147243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).