N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide

C29H42N2O4 — CID 17074526

IUPACN,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
SMILESCC(C)COc1ccccc1NC(=O)CCCCCCCC(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C29H42N2O4/c1-22(2)20-34-26-16-12-10-14-24(26)30-28(32)18-8-6-5-7-9-19-29(33)31-25-15-11-13-17-27(25)35-21-23(3)4/h10-17,22-23H,5-9,18-21H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyORENGSXHQFKIGH-UHFFFAOYSA-N
MW482.67 g/mol
LogP7.06
Rot. Bonds16

About N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide

N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide (PubChem CID 17074526) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
PubChem CID17074526
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC NameN,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
SMILESCC(C)COc1ccccc1NC(=O)CCCCCCCC(=O)Nc1ccccc1OCC(C)C
InChIInChI=1S/C29H42N2O4/c1-22(2)20-34-26-16-12-10-14-24(26)30-28(32)18-8-6-5-7-9-19-29(33)31-25-15-11-13-17-27(25)35-21-23(3)4/h10-17,22-23H,5-9,18-21H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyORENGSXHQFKIGH-UHFFFAOYSA-N
XLogP7.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
4-hydroxy-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 79203312
4-(methylamino)-N-[2-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119714822
3-(2-chlorophenyl)-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 17179049
7-amino-N-[2-(2,2-difluoroethoxy)phenyl]heptanamide
CID 119814461
N-(2-ethoxyphenyl)octanamide
CID 4158866
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
2-(2-methoxyanilino)-N-[2-(2-methylpropoxy)phenyl]acetamide
CID 54817214
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
(2S)-2-amino-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 93360503
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide?
The IUPAC name of N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide (CID 17074526) is N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide.
What is the SMILES notation for N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide?
The canonical SMILES for N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide is CC(C)COc1ccccc1NC(=O)CCCCCCCC(=O)Nc1ccccc1OCC(C)C.
What is the InChIKey of N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide?
The InChIKey is ORENGSXHQFKIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-22(2)20-34-26-16-12-10-14-24(26)30-28(32)18-8-6-5-7-9-19-29(33)31-25-15-11-13-17-27(25)35-21-23(3)4/h10-17,22-23H,5-9,18-21H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide?
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide has a molecular weight of 482.67 g/mol, XLogP of 7.06, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide is sourced from PubChem (CID 17074526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).