4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride

C27H39ClN2O4 — CID 24836382

IUPAC4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride
SMILESCCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C27H38N2O4.ClH/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31;/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31);1H
InChIKeyIGEDYIQAFNTMOR-UHFFFAOYSA-N
MW491.07 g/mol
LogP6.43
Rot. Bonds15

About 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride

4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride (PubChem CID 24836382) has the molecular formula C27H39ClN2O4 and a molecular weight of 491.07 g/mol. Its IUPAC name is 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride
PubChem CID24836382
Molecular FormulaC27H39ClN2O4
Molecular Weight491.07 g/mol
Exact Mass490.26
IUPAC Name4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride
SMILESCCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1.Cl
InChIInChI=1S/C27H38N2O4.ClH/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31;/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31);1H
InChIKeyIGEDYIQAFNTMOR-UHFFFAOYSA-N
XLogP6.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.07
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid
CID 24836383
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
[ethyl(hexyl)amino]methyl N-[4-[[ethyl(hexyl)amino]methoxycarbonylamino]phenyl]carbamate
CID 139952883
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
2-[methyl(pentyl)amino]ethyl N-[4-[2-[methyl(pentyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139956615
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
2-[methyl(tetradecyl)amino]ethyl N-[4-[2-[methyl(tetradecyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952492
2-[decyl(methyl)amino]ethyl N-[4-[2-[decyl(methyl)amino]ethoxycarbonylamino]phenyl]carbamate
CID 139952468
ethane;4-propylbenzoic acid
CID 91047964

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride?
The IUPAC name of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride (CID 24836382) is 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride is CCCCN(CCCC)CCCc1ccc(CCOC(=O)Nc2ccc(C(=O)O)cc2)cc1.Cl.
What is the InChIKey of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride?
The InChIKey is IGEDYIQAFNTMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4.ClH/c1-3-5-18-29(19-6-4-2)20-7-8-22-9-11-23(12-10-22)17-21-33-27(32)28-25-15-13-24(14-16-25)26(30)31;/h9-16H,3-8,17-21H2,1-2H3,(H,28,32)(H,30,31);1H.
What are the key properties of 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride?
4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride has a molecular weight of 491.07 g/mol, XLogP of 6.43, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-(dibutylamino)propyl]phenyl]ethoxycarbonylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 24836382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).