(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine

C28H33NO4 — CID 88639986

IUPAC(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine
SMILESCC1(CCNCCC(c2ccccc2)c2ccccc2)C=CC=CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29N.C4H4O4/c1-24(16-9-4-10-17-24)18-20-25-19-15-23(21-11-5-2-6-12-21)22-13-7-3-8-14-22;5-3(6)1-2-4(7)8/h2-14,16,23,25H,15,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXFBZEQIAOFJCN-WLHGVMLRSA-N
MW447.58 g/mol
LogP5.42
Rot. Bonds10

About (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine

(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine (PubChem CID 88639986) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine
PubChem CID88639986
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine
SMILESCC1(CCNCCC(c2ccccc2)c2ccccc2)C=CC=CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H29N.C4H4O4/c1-24(16-9-4-10-17-24)18-20-25-19-15-23(21-11-5-2-6-12-21)22-13-7-3-8-14-22;5-3(6)1-2-4(7)8/h2-14,16,23,25H,15,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXFBZEQIAOFJCN-WLHGVMLRSA-N
XLogP5.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,3-diphenylpropylamino)propanoic acid;hydrochloride
CID 10267968
methyl (2R,3S)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-phenyl-2-triethylsilyloxypropanoate
CID 139640695
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
CID 139640706
2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl 2-methylpropanoate
CID 146279354
2-(3,3-diphenylpropylamino)ethyl propanoate
CID 163926617
(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanol
CID 71773988
(R)-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-phenylmethanol
CID 97049928
3-[(1-methylcyclohexa-2,4-dien-1-yl)methylamino]butanoic acid
CID 152762571
3,3-diphenylpropylurea;formic acid
CID 157477952
1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
CID 175775903
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3,3-diphenylpropyl)propanamide
CID 112791234
(Z)-but-2-enedioic acid;4-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3,3-diphenylpropyl)butan-2-amine
CID 70540145

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine (CID 88639986) is (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine is CC1(CCNCCC(c2ccccc2)c2ccccc2)C=CC=CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine?
The InChIKey is HXFBZEQIAOFJCN-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H29N.C4H4O4/c1-24(16-9-4-10-17-24)18-20-25-19-15-23(21-11-5-2-6-12-21)22-13-7-3-8-14-22;5-3(6)1-2-4(7)8/h2-14,16,23,25H,15,17-20H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine?
(E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine has a molecular weight of 447.58 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[2-(1-methylcyclohexa-2,4-dien-1-yl)ethyl]-3,3-diphenylpropan-1-amine is sourced from PubChem (CID 88639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).