N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide

C21H34ClNO4 — CID 133246109

IUPACN-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C21H34ClNO4/c1-7-8-9-12-21(4,26-6)19(24)23-16-10-11-18(17(22)15-16)27-14-13-20(2,3)25-5/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24)
InChIKeyXSDNTRSZJJXVNY-UHFFFAOYSA-N
MW399.96 g/mol
LogP5.46
Rot. Bonds12

About N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide

N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide (PubChem CID 133246109) has the molecular formula C21H34ClNO4 and a molecular weight of 399.96 g/mol. Its IUPAC name is N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide
PubChem CID133246109
Molecular FormulaC21H34ClNO4
Molecular Weight399.96 g/mol
Exact Mass399.22
IUPAC NameN-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C21H34ClNO4/c1-7-8-9-12-21(4,26-6)19(24)23-16-10-11-18(17(22)15-16)27-14-13-20(2,3)25-5/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24)
InChIKeyXSDNTRSZJJXVNY-UHFFFAOYSA-N
XLogP5.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 100702581
(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide
CID 100742589
(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727907
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 133245895
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100712148
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylheptanamide
CID 100729354
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727920
(2R)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-2-methoxy-2-methylhexanamide
CID 100701055
(2S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-2-methoxy-2-methylhexanamide
CID 100701068
N-(4-butoxy-3-methylphenyl)-2-methoxy-2-methylpentanamide
CID 133245973
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide?
The IUPAC name of N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide (CID 133246109) is N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide.
What is the SMILES notation for N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide?
The canonical SMILES for N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide is CCCCCC(C)(OC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide?
The InChIKey is XSDNTRSZJJXVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClNO4/c1-7-8-9-12-21(4,26-6)19(24)23-16-10-11-18(17(22)15-16)27-14-13-20(2,3)25-5/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24).
What are the key properties of N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide?
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide has a molecular weight of 399.96 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide is sourced from PubChem (CID 133246109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).