1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide

C36H47N3O3 — CID 67992270

IUPAC1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide
SMILESCCCCc1cccc(NC(=O)CC(CC(=O)Nc2cccc(CCCC)c2)C(=O)Nc2cccc(CCCC)c2)c1
InChIInChI=1S/C36H47N3O3/c1-4-7-13-27-16-10-19-31(22-27)37-34(40)25-30(36(42)39-33-21-12-18-29(24-33)15-9-6-3)26-35(41)38-32-20-11-17-28(23-32)14-8-5-2/h10-12,16-24,30H,4-9,13-15,25-26H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyAYTPCHOGQUDICU-UHFFFAOYSA-N
MW569.79 g/mol
LogP8.33
Rot. Bonds17

About 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide

1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide (PubChem CID 67992270) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide.

Molecular Properties

Compound Name1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide
PubChem CID67992270
Molecular FormulaC36H47N3O3
Molecular Weight569.79 g/mol
Exact Mass569.36
IUPAC Name1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide
SMILESCCCCc1cccc(NC(=O)CC(CC(=O)Nc2cccc(CCCC)c2)C(=O)Nc2cccc(CCCC)c2)c1
InChIInChI=1S/C36H47N3O3/c1-4-7-13-27-16-10-19-31(22-27)37-34(40)25-30(36(42)39-33-21-12-18-29(24-33)15-9-6-3)26-35(41)38-32-20-11-17-28(23-32)14-8-5-2/h10-12,16-24,30H,4-9,13-15,25-26H2,1-3H3,(H,37,40)(H,38,41)(H,39,42)
InChIKeyAYTPCHOGQUDICU-UHFFFAOYSA-N
XLogP8.33
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(3-pentylphenyl)propanamide
CID 46837314
2-ethyl-N-(3-ethylphenyl)hexanamide
CID 2930843
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
2-bromo-N-[3-(3-hydroxypropyl)phenyl]propanamide
CID 107905690
N-[3-(2-aminoethyl)phenyl]-2-propylpentanamide;cobalt
CID 155747938
N-(3-butylphenyl)-3-methoxybut-2-enamide
CID 54048877
[4-(3-hexylanilino)-4-oxobutyl]phosphonic acid
CID 130432103
2-ethyl-N-[[3-(2-ethylbutanoylamino)phenyl]methyl]butanamide
CID 52845726
N-(3-ethylphenyl)decanamide
CID 4053743
[(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
CID 11545181
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide?
The IUPAC name of 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide (CID 67992270) is 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide.
What is the SMILES notation for 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide?
The canonical SMILES for 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide is CCCCc1cccc(NC(=O)CC(CC(=O)Nc2cccc(CCCC)c2)C(=O)Nc2cccc(CCCC)c2)c1.
What is the InChIKey of 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide?
The InChIKey is AYTPCHOGQUDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O3/c1-4-7-13-27-16-10-19-31(22-27)37-34(40)25-30(36(42)39-33-21-12-18-29(24-33)15-9-6-3)26-35(41)38-32-20-11-17-28(23-32)14-8-5-2/h10-12,16-24,30H,4-9,13-15,25-26H2,1-3H3,(H,37,40)(H,38,41)(H,39,42).
What are the key properties of 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide?
1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide has a molecular weight of 569.79 g/mol, XLogP of 8.33, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-N-tris(3-butylphenyl)propane-1,2,3-tricarboxamide is sourced from PubChem (CID 67992270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).