N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide

C44H54N4O4 — CID 17232408

IUPACN,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCCCCCCCC(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C44H54N4O4/c1-43(2,3)33-25-21-31(22-26-33)41(51)47-37-17-13-15-35(29-37)45-39(49)19-11-9-7-8-10-12-20-40(50)46-36-16-14-18-38(30-36)48-42(52)32-23-27-34(28-24-32)44(4,5)6/h13-18,21-30H,7-12,19-20H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyZPHRXOROHNCABH-UHFFFAOYSA-N
MW702.94 g/mol
LogP10.48
Rot. Bonds15

About N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide

N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide (PubChem CID 17232408) has the molecular formula C44H54N4O4 and a molecular weight of 702.94 g/mol. Its IUPAC name is N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
PubChem CID17232408
Molecular FormulaC44H54N4O4
Molecular Weight702.94 g/mol
Exact Mass702.41
IUPAC NameN,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCCCCCCCC(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C44H54N4O4/c1-43(2,3)33-25-21-31(22-26-33)41(51)47-37-17-13-15-35(29-37)45-39(49)19-11-9-7-8-10-12-20-40(50)46-36-16-14-18-38(30-36)48-42(52)32-23-27-34(28-24-32)44(4,5)6/h13-18,21-30H,7-12,19-20H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyZPHRXOROHNCABH-UHFFFAOYSA-N
XLogP10.48
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.94
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]pentanediamide
CID 17235324
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795397
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795599
N-[3-[(4-bromobenzoyl)amino]phenyl]-4-tert-butylbenzamide
CID 3100149
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
4-tert-butyl-N-[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]benzamide
CID 100591859
5-[4-[(4-tert-butylbenzoyl)amino]anilino]-5-oxopentanoic acid
CID 17235034

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide?
The IUPAC name of N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide (CID 17232408) is N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide.
What is the SMILES notation for N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide?
The canonical SMILES for N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCCCCCCCC(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)c2)cc1.
What is the InChIKey of N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide?
The InChIKey is ZPHRXOROHNCABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O4/c1-43(2,3)33-25-21-31(22-26-33)41(51)47-37-17-13-15-35(29-37)45-39(49)19-11-9-7-8-10-12-20-40(50)46-36-16-14-18-38(30-36)48-42(52)32-23-27-34(28-24-32)44(4,5)6/h13-18,21-30H,7-12,19-20H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52).
What are the key properties of N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide?
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide has a molecular weight of 702.94 g/mol, XLogP of 10.48, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide is sourced from PubChem (CID 17232408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).