1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide

C32H51ClN4O5 — CID 143377127

IUPAC1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
SMILESCCC(C)C(NCCOc1ccccc1CCCNC(=O)CCC(C)(C)O)C(=O)NC.Cc1ccc(Cl)cc1.NC=O
InChIInChI=1S/C24H41N3O4.C7H7Cl.CH3NO/c1-6-18(2)22(23(29)25-5)27-16-17-31-20-12-8-7-10-19(20)11-9-15-26-21(28)13-14-24(3,4)30;1-6-2-4-7(8)5-3-6;2-1-3/h7-8,10,12,18,22,27,30H,6,9,11,13-17H2,1-5H3,(H,25,29)(H,26,28);2-5H,1H3;1H,(H2,2,3)
InChIKeyYAFGVIYUIGTNTK-UHFFFAOYSA-N
MW607.24 g/mol
LogP4.17
Rot. Bonds15

About 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide

1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide (PubChem CID 143377127) has the molecular formula C32H51ClN4O5 and a molecular weight of 607.24 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
PubChem CID143377127
Molecular FormulaC32H51ClN4O5
Molecular Weight607.24 g/mol
Exact Mass606.35
IUPAC Name1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
SMILESCCC(C)C(NCCOc1ccccc1CCCNC(=O)CCC(C)(C)O)C(=O)NC.Cc1ccc(Cl)cc1.NC=O
InChIInChI=1S/C24H41N3O4.C7H7Cl.CH3NO/c1-6-18(2)22(23(29)25-5)27-16-17-31-20-12-8-7-10-19(20)11-9-15-26-21(28)13-14-24(3,4)30;1-6-2-4-7(8)5-3-6;2-1-3/h7-8,10,12,18,22,27,30H,6,9,11,13-17H2,1-5H3,(H,25,29)(H,26,28);2-5H,1H3;1H,(H2,2,3)
InChIKeyYAFGVIYUIGTNTK-UHFFFAOYSA-N
XLogP4.17
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.24
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide
CID 143377128
3-(3,4-dichlorophenyl)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 100596903
3-(2,4-dichlorophenyl)-N-[3-(2-ethoxyphenyl)propyl]propanamide
CID 100606977
3-(2,6-dichlorophenyl)-N-[3-(2-ethoxyphenyl)propyl]propanamide
CID 100601540
N-[2-(2-benzylphenoxy)ethyl]octadecanamide
CID 17384423
2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
N-[3-(2-methoxyphenyl)propyl]-2-(4-methylphenoxy)butanamide
CID 132652282
2-(2-methylphenoxy)-N-[3-(2-propoxyphenyl)propyl]butanamide
CID 132655453
4-amino-N-[2-(2-ethoxyphenyl)ethyl]butanamide;hydrochloride
CID 119317380
3-(2-ethoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 78805149
3-[2-(4-chlorobutoxy)phenyl]-N-octadecylpropanamide
CID 18520271
N-[3-(4-chlorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 38019898

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide?
The IUPAC name of 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide (CID 143377127) is 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide.
What is the SMILES notation for 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide?
The canonical SMILES for 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide is CCC(C)C(NCCOc1ccccc1CCCNC(=O)CCC(C)(C)O)C(=O)NC.Cc1ccc(Cl)cc1.NC=O.
What is the InChIKey of 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide?
The InChIKey is YAFGVIYUIGTNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O4.C7H7Cl.CH3NO/c1-6-18(2)22(23(29)25-5)27-16-17-31-20-12-8-7-10-19(20)11-9-15-26-21(28)13-14-24(3,4)30;1-6-2-4-7(8)5-3-6;2-1-3/h7-8,10,12,18,22,27,30H,6,9,11,13-17H2,1-5H3,(H,25,29)(H,26,28);2-5H,1H3;1H,(H2,2,3).
What are the key properties of 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide?
1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide has a molecular weight of 607.24 g/mol, XLogP of 4.17, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;formamide;2-[2-[2-[3-[(4-hydroxy-4-methylpentanoyl)amino]propyl]phenoxy]ethylamino]-N,3-dimethylpentanamide is sourced from PubChem (CID 143377127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).