4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde

C20H33ClN2O4 — CID 162438601

IUPAC4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde
SMILESC/C=C(/C)Cl.C=O.CC(C)(C)NCCN(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H24N2O3.C4H7Cl.CH2O/c1-15(2,3)16-8-9-17(10-11-18)13-6-4-12(5-7-13)14(19)20;1-3-4(2)5;1-2/h4-7,16,18H,8-11H2,1-3H3,(H,19,20);3H,1-2H3;1H2/b;4-3-;
InChIKeyZFUBDAWOAIVIAK-LWFKIUJUSA-N
MW400.95 g/mol
LogP3.54
Rot. Bonds7

About 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde

4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde (PubChem CID 162438601) has the molecular formula C20H33ClN2O4 and a molecular weight of 400.95 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde.

Molecular Properties

Compound Name4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde
PubChem CID162438601
Molecular FormulaC20H33ClN2O4
Molecular Weight400.95 g/mol
Exact Mass400.21
IUPAC Name4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde
SMILESC/C=C(/C)Cl.C=O.CC(C)(C)NCCN(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H24N2O3.C4H7Cl.CH2O/c1-15(2,3)16-8-9-17(10-11-18)13-6-4-12(5-7-13)14(19)20;1-3-4(2)5;1-2/h4-7,16,18H,8-11H2,1-3H3,(H,19,20);3H,1-2H3;1H2/b;4-3-;
InChIKeyZFUBDAWOAIVIAK-LWFKIUJUSA-N
XLogP3.54
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
3-[N-(2-hydroxyethyl)-4-(2-hydroxyethylamino)anilino]propan-1-ol
CID 140636475
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
[4-[bis(2-hydroxyethyl)amino]phenyl]-phenylmethanone;(4-fluorophenyl)-phenylmethanone;2-(2-hydroxyethylamino)ethanol
CID 160919172

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde?
The IUPAC name of 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde (CID 162438601) is 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde.
What is the SMILES notation for 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde?
The canonical SMILES for 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde is C/C=C(/C)Cl.C=O.CC(C)(C)NCCN(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde?
The InChIKey is ZFUBDAWOAIVIAK-LWFKIUJUSA-N. The full InChI is InChI=1S/C15H24N2O3.C4H7Cl.CH2O/c1-15(2,3)16-8-9-17(10-11-18)13-6-4-12(5-7-13)14(19)20;1-3-4(2)5;1-2/h4-7,16,18H,8-11H2,1-3H3,(H,19,20);3H,1-2H3;1H2/b;4-3-;.
What are the key properties of 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde?
4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde has a molecular weight of 400.95 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)ethyl-(2-hydroxyethyl)amino]benzoic acid;(Z)-2-chlorobut-2-ene;formaldehyde is sourced from PubChem (CID 162438601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).