N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide

C31H47ClN2O2 — CID 23453552

IUPACN-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C31H47ClN2O2/c1-5-7-8-9-10-11-12-13-14-15-16-29(30(35)34-25-19-22-27(32)28(33)23-25)36-26-20-17-24(18-21-26)31(3,4)6-2/h17-23,29H,5-16,33H2,1-4H3,(H,34,35)
InChIKeyQJYZOCRSTZLLCI-UHFFFAOYSA-N
MW515.18 g/mol
LogP9.31
Rot. Bonds17

About N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide

N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide (PubChem CID 23453552) has the molecular formula C31H47ClN2O2 and a molecular weight of 515.18 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
PubChem CID23453552
Molecular FormulaC31H47ClN2O2
Molecular Weight515.18 g/mol
Exact Mass514.33
IUPAC NameN-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C31H47ClN2O2/c1-5-7-8-9-10-11-12-13-14-15-16-29(30(35)34-25-19-22-27(32)28(33)23-25)36-26-20-17-24(18-21-26)31(3,4)6-2/h17-23,29H,5-16,33H2,1-4H3,(H,34,35)
InChIKeyQJYZOCRSTZLLCI-UHFFFAOYSA-N
XLogP9.31
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.18
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-chlorophenyl)-2-(3-butan-2-yl-4-hydroxyphenoxy)tetradecanamide
CID 54220471
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
CID 132665522
N-(3-amino-4-chlorophenyl)-2-(4-fluorophenoxy)propanamide
CID 43081016
(2S)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 7154616
(2R)-N-[3-[3-(2-chloroanilino)-3-oxopropanoyl]phenyl]-2-[4-(2-methylbutan-2-yl)phenoxy]butanamide
CID 7154617
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
2-(4-chloro-3-fluorophenoxy)octanamide
CID 175719063
N-(3-amino-4-chlorophenyl)-2-(2-methylphenoxy)butanamide
CID 46735826
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide (CID 23453552) is N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc(C(C)(C)CC)cc1)C(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide?
The InChIKey is QJYZOCRSTZLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47ClN2O2/c1-5-7-8-9-10-11-12-13-14-15-16-29(30(35)34-25-19-22-27(32)28(33)23-25)36-26-20-17-24(18-21-26)31(3,4)6-2/h17-23,29H,5-16,33H2,1-4H3,(H,34,35).
What are the key properties of N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide?
N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide has a molecular weight of 515.18 g/mol, XLogP of 9.31, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]tetradecanamide is sourced from PubChem (CID 23453552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).