butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)

C28H40N2O4 — CID 173249762

IUPACbutanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)
SMILESC=CCNC(C)(C)c1ccccc1.C=CCNC(C)(C)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/2C12H17N.C4H6O4/c2*1-4-10-13-12(2,3)11-8-6-5-7-9-11;5-3(6)1-2-4(7)8/h2*4-9,13H,1,10H2,2-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWZZCMXYERBPCTM-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.33
Rot. Bonds11

About butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)

butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine) (PubChem CID 173249762) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine).

Molecular Properties

Compound Namebutanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)
PubChem CID173249762
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Namebutanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)
SMILESC=CCNC(C)(C)c1ccccc1.C=CCNC(C)(C)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/2C12H17N.C4H6O4/c2*1-4-10-13-12(2,3)11-8-6-5-7-9-11;5-3(6)1-2-4(7)8/h2*4-9,13H,1,10H2,2-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyWZZCMXYERBPCTM-UHFFFAOYSA-N
XLogP5.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethylcarbamodithioic acid;2-phenyl-N-prop-2-enylpropan-2-amine
CID 173385686
2-methyl-3-phenyl-2-(prop-2-enylamino)propanoic acid
CID 114988665
3-phenyl-N-prop-2-enylpentan-3-amine
CID 174436500
methyl 3-methoxy-2-phenyl-2-(prop-2-enylamino)propanoate
CID 103464935
2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
methyl 2-cyclopropyl-2-phenyl-2-(prop-2-enylamino)acetate
CID 115002579
methyl (2R)-2-(4-aminophenyl)-2-phenyl-2-(prop-2-enylamino)acetate
CID 135143039
3-[(2-hydroxy-2-phenylpropyl)-methylamino]propanoic acid
CID 62373211
2-(4-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341410
2-(2,6-difluorophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341231
2-phenylpropan-2-ylcarbamic acid
CID 23445609

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)?
The IUPAC name of butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine) (CID 173249762) is butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine).
What is the SMILES notation for butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)?
The canonical SMILES for butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine) is C=CCNC(C)(C)c1ccccc1.C=CCNC(C)(C)c1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)?
The InChIKey is WZZCMXYERBPCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17N.C4H6O4/c2*1-4-10-13-12(2,3)11-8-6-5-7-9-11;5-3(6)1-2-4(7)8/h2*4-9,13H,1,10H2,2-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine)?
butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine) has a molecular weight of 468.64 g/mol, XLogP of 5.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2-phenyl-N-prop-2-enylpropan-2-amine) is sourced from PubChem (CID 173249762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).