sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate

C30H34NNaO3 — CID 23662255

IUPACsodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
SMILESCCCC(CCC)N(Cc1cccc(-c2cccc(C(=O)[O-])c2)c1)C(=O)CCc1ccccc1.[Na+]
InChIInChI=1S/C30H35NO3.Na/c1-3-10-28(11-4-2)31(29(32)19-18-23-12-6-5-7-13-23)22-24-14-8-15-25(20-24)26-16-9-17-27(21-26)30(33)34;/h5-9,12-17,20-21,28H,3-4,10-11,18-19,22H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyYBQFXXQZMTWXEC-UHFFFAOYSA-M
MW479.60 g/mol
LogP2.65
Rot. Bonds12

About sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate

sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate (PubChem CID 23662255) has the molecular formula C30H34NNaO3 and a molecular weight of 479.60 g/mol. Its IUPAC name is sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
PubChem CID23662255
Molecular FormulaC30H34NNaO3
Molecular Weight479.60 g/mol
Exact Mass479.24
IUPAC Namesodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate
SMILESCCCC(CCC)N(Cc1cccc(-c2cccc(C(=O)[O-])c2)c1)C(=O)CCc1ccccc1.[Na+]
InChIInChI=1S/C30H35NO3.Na/c1-3-10-28(11-4-2)31(29(32)19-18-23-12-6-5-7-13-23)22-24-14-8-15-25(20-24)26-16-9-17-27(21-26)30(33)34;/h5-9,12-17,20-21,28H,3-4,10-11,18-19,22H2,1-2H3,(H,33,34);/q;+1/p-1
InChIKeyYBQFXXQZMTWXEC-UHFFFAOYSA-M
XLogP2.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11583824
sodium 3-[3-[(N-benzoylanilino)methyl]phenyl]benzoate
CID 23694668
N-[(3-methylphenyl)methyl]-N-nonan-5-ylbutanamide
CID 71106903
sodium 3-[3-[[(4-methoxybenzoyl)-(4-phenylbutyl)amino]methyl]phenyl]benzoate
CID 23663737
4-[3-[[benzyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11705513
sodium 3-pentylbenzoate
CID 169082106
2-[benzyl(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 132701689
sodium 4-phenyl-2-[[N-(3-phenylpropanoyl)anilino]methyl]benzoate
CID 68518284
N-benzyl-N-butan-2-ylbutanamide
CID 60717440
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557
N-butyl-2-[(3-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133258674

Frequently Asked Questions

What is the IUPAC name of sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate?
The IUPAC name of sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate (CID 23662255) is sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate is CCCC(CCC)N(Cc1cccc(-c2cccc(C(=O)[O-])c2)c1)C(=O)CCc1ccccc1.[Na+].
What is the InChIKey of sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate?
The InChIKey is YBQFXXQZMTWXEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H35NO3.Na/c1-3-10-28(11-4-2)31(29(32)19-18-23-12-6-5-7-13-23)22-24-14-8-15-25(20-24)26-16-9-17-27(21-26)30(33)34;/h5-9,12-17,20-21,28H,3-4,10-11,18-19,22H2,1-2H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate?
sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate has a molecular weight of 479.60 g/mol, XLogP of 2.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 23662255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).