2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid

C24H32N2O4 — CID 13212636

IUPAC2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
SMILESCCCCN(CCN(CCCC)c1ccccc1C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C24H32N2O4/c1-3-5-15-25(21-13-9-7-11-19(21)23(27)28)17-18-26(16-6-4-2)22-14-10-8-12-20(22)24(29)30/h7-14H,3-6,15-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZDQNMRXDTRUIQK-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.00
Rot. Bonds13

About 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid

2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid (PubChem CID 13212636) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
PubChem CID13212636
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
SMILESCCCCN(CCN(CCCC)c1ccccc1C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C24H32N2O4/c1-3-5-15-25(21-13-9-7-11-19(21)23(27)28)17-18-26(16-6-4-2)22-14-10-8-12-20(22)24(29)30/h7-14H,3-6,15-18H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZDQNMRXDTRUIQK-UHFFFAOYSA-N
XLogP5.00
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[3-(diethylamino)propyl-ethylamino]benzoic acid
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2-[[butyl(ethyl)carbamoyl]-methylamino]benzoic acid
CID 61185339
decane;phthalic acid
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CID 175271861
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
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CID 55125536

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid?
The IUPAC name of 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid (CID 13212636) is 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid is CCCCN(CCN(CCCC)c1ccccc1C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid?
The InChIKey is ZDQNMRXDTRUIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-3-5-15-25(21-13-9-7-11-19(21)23(27)28)17-18-26(16-6-4-2)22-14-10-8-12-20(22)24(29)30/h7-14H,3-6,15-18H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid?
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid is sourced from PubChem (CID 13212636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).