2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione

C27H28N2O2 — CID 146681027

IUPAC2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione
SMILESC=C(C(=O)c1ccccc1)C(c1ccccc1)C(C(=O)c1ccccc1)C(NC)NC
InChIInChI=1S/C27H28N2O2/c1-19(25(30)21-15-9-5-10-16-21)23(20-13-7-4-8-14-20)24(27(28-2)29-3)26(31)22-17-11-6-12-18-22/h4-18,23-24,27-29H,1H2,2-3H3
InChIKeyHMFIPCVAKOLIPO-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.47
Rot. Bonds10

About 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione

2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione (PubChem CID 146681027) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione.

Molecular Properties

Compound Name2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione
PubChem CID146681027
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione
SMILESC=C(C(=O)c1ccccc1)C(c1ccccc1)C(C(=O)c1ccccc1)C(NC)NC
InChIInChI=1S/C27H28N2O2/c1-19(25(30)21-15-9-5-10-16-21)23(20-13-7-4-8-14-20)24(27(28-2)29-3)26(31)22-17-11-6-12-18-22/h4-18,23-24,27-29H,1H2,2-3H3
InChIKeyHMFIPCVAKOLIPO-UHFFFAOYSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345
2-benzhydryl-1-phenylprop-2-en-1-one
CID 102189131
ethane;3-methyl-2-methylidene-1-phenylbutan-1-one
CID 91407389
methyl (3R,4S)-4-benzoyl-2-methylidene-3-phenylhex-5-enoate
CID 71714346
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N,N'-dimethyl-2,3-diphenylbutanediamide
CID 15634660
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021

Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione?
The IUPAC name of 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione (CID 146681027) is 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione.
What is the SMILES notation for 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione?
The canonical SMILES for 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione is C=C(C(=O)c1ccccc1)C(c1ccccc1)C(C(=O)c1ccccc1)C(NC)NC.
What is the InChIKey of 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione?
The InChIKey is HMFIPCVAKOLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19(25(30)21-15-9-5-10-16-21)23(20-13-7-4-8-14-20)24(27(28-2)29-3)26(31)22-17-11-6-12-18-22/h4-18,23-24,27-29H,1H2,2-3H3.
What are the key properties of 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione?
2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione has a molecular weight of 412.53 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylamino)methyl]-4-methylidene-1,3,5-triphenylpentane-1,5-dione is sourced from PubChem (CID 146681027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).