4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid

C22H28N4O3 — CID 156886224

IUPAC4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)C(/C=C(\N)c1ccccc1O)=C(/N)NC
InChIInChI=1S/C22H28N4O3/c1-3-26(13-12-15-8-10-16(11-9-15)22(28)29)19(21(24)25-2)14-18(23)17-6-4-5-7-20(17)27/h4-11,14,25,27H,3,12-13,23-24H2,1-2H3,(H,28,29)/b18-14-,21-19-
InChIKeyQQVCVNVUADXOMO-RGVPDMEESA-N
MW396.49 g/mol
LogP2.30
Rot. Bonds9

About 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid

4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid (PubChem CID 156886224) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid
PubChem CID156886224
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid
SMILESCCN(CCc1ccc(C(=O)O)cc1)C(/C=C(\N)c1ccccc1O)=C(/N)NC
InChIInChI=1S/C22H28N4O3/c1-3-26(13-12-15-8-10-16(11-9-15)22(28)29)19(21(24)25-2)14-18(23)17-6-4-5-7-20(17)27/h4-11,14,25,27H,3,12-13,23-24H2,1-2H3,(H,28,29)/b18-14-,21-19-
InChIKeyQQVCVNVUADXOMO-RGVPDMEESA-N
XLogP2.30
TPSA124.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[ethyl(3-methylbutyl)amino]ethyl]benzoic acid
CID 167283540
2-amino-N-ethyl-2-methyl-N-(2-phenylethyl)butanamide
CID 79805499
4-[2-[ethyl(3,3,3-trifluoropropyl)amino]ethyl]benzoic acid
CID 166460992
4-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethyl]benzoic acid
CID 120512997
2-[(1Z)-1,4,4-triamino-3-[butyl(prop-2-enyl)amino]buta-1,3-dienyl]phenol
CID 163401330
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
2-bromo-N-ethyl-N-(2-phenylethyl)acetamide
CID 15342542
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
4-[(2-carbamoyl-N-methylanilino)methyl]benzoic acid
CID 60979283
4-N-(2-aminoethyl)-1-N-ethyl-4-N-(2-phenylethyl)-1-N-propylbenzene-1,4-dicarboxamide
CID 120884506
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid (CID 156886224) is 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid is CCN(CCc1ccc(C(=O)O)cc1)C(/C=C(\N)c1ccccc1O)=C(/N)NC.
What is the InChIKey of 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid?
The InChIKey is QQVCVNVUADXOMO-RGVPDMEESA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-26(13-12-15-8-10-16(11-9-15)22(28)29)19(21(24)25-2)14-18(23)17-6-4-5-7-20(17)27/h4-11,14,25,27H,3,12-13,23-24H2,1-2H3,(H,28,29)/b18-14-,21-19-.
What are the key properties of 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid?
4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]-ethylamino]ethyl]benzoic acid is sourced from PubChem (CID 156886224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).