benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine

C47H59N5O3 — CID 173312425

IUPACbenzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)c1ccc(C(=O)c2ccc(N(CC=C)CC=C)cc2)cc1.C=CCN1CCN(CC=C)C1=O.C=CCNCC=C.O=Cc1ccccc1
InChIInChI=1S/C25H28N2O.C9H14N2O.C7H6O.C6H11N/c1-5-17-26(18-6-2)23-13-9-21(10-14-23)25(28)22-11-15-24(16-12-22)27(19-7-3)20-8-4;1-3-5-10-7-8-11(6-4-2)9(10)12;8-6-7-4-2-1-3-5-7;1-3-5-7-6-4-2/h5-16H,1-4,17-20H2;3-4H,1-2,5-8H2;1-6H;3-4,7H,1-2,5-6H2
InChIKeyGNBXGLAJEHJYNG-UHFFFAOYSA-N
MW742.02 g/mol
LogP8.82
Rot. Bonds21

About benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine

benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine (PubChem CID 173312425) has the molecular formula C47H59N5O3 and a molecular weight of 742.02 g/mol. Its IUPAC name is benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Namebenzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine
PubChem CID173312425
Molecular FormulaC47H59N5O3
Molecular Weight742.02 g/mol
Exact Mass741.46
IUPAC Namebenzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)c1ccc(C(=O)c2ccc(N(CC=C)CC=C)cc2)cc1.C=CCN1CCN(CC=C)C1=O.C=CCNCC=C.O=Cc1ccccc1
InChIInChI=1S/C25H28N2O.C9H14N2O.C7H6O.C6H11N/c1-5-17-26(18-6-2)23-13-9-21(10-14-23)25(28)22-11-15-24(16-12-22)27(19-7-3)20-8-4;1-3-5-10-7-8-11(6-4-2)9(10)12;8-6-7-4-2-1-3-5-7;1-3-5-7-6-4-2/h5-16H,1-4,17-20H2;3-4H,1-2,5-8H2;1-6H;3-4,7H,1-2,5-6H2
InChIKeyGNBXGLAJEHJYNG-UHFFFAOYSA-N
XLogP8.82
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.02
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine (CID 173312425) is benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)c1ccc(C(=O)c2ccc(N(CC=C)CC=C)cc2)cc1.C=CCN1CCN(CC=C)C1=O.C=CCNCC=C.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is GNBXGLAJEHJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O.C9H14N2O.C7H6O.C6H11N/c1-5-17-26(18-6-2)23-13-9-21(10-14-23)25(28)22-11-15-24(16-12-22)27(19-7-3)20-8-4;1-3-5-10-7-8-11(6-4-2)9(10)12;8-6-7-4-2-1-3-5-7;1-3-5-7-6-4-2/h5-16H,1-4,17-20H2;3-4H,1-2,5-8H2;1-6H;3-4,7H,1-2,5-6H2.
What are the key properties of benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine?
benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 742.02 g/mol, XLogP of 8.82, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;bis[4-[bis(prop-2-enyl)amino]phenyl]methanone;1,3-bis(prop-2-enyl)imidazolidin-2-one;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 173312425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).