4-[(benzylamino)-phenylmethyl]heptane-3,5-dione

C21H25NO2 — CID 102397500

IUPAC4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-18(23)20(19(24)4-2)21(17-13-9-6-10-14-17)22-15-16-11-7-5-8-12-16/h5-14,20-22H,3-4,15H2,1-2H3
InChIKeyLMXBTQVVHLPLBT-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.09
Rot. Bonds9

About 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione

4-[(benzylamino)-phenylmethyl]heptane-3,5-dione (PubChem CID 102397500) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
PubChem CID102397500
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4-[(benzylamino)-phenylmethyl]heptane-3,5-dione
SMILESCCC(=O)C(C(=O)CC)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2/c1-3-18(23)20(19(24)4-2)21(17-13-9-6-10-14-17)22-15-16-11-7-5-8-12-16/h5-14,20-22H,3-4,15H2,1-2H3
InChIKeyLMXBTQVVHLPLBT-UHFFFAOYSA-N
XLogP4.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(benzylamino)-phenylmethyl]propanedioic acid
CID 19764581
3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 21219515
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid
CID 18655941
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704
N-benzyl-2-ethyl-1-phenylbutan-1-amine
CID 43734682
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
(2R,3S)-3-(benzylamino)-2-hydroxy-3-phenylpropanoic acid;hydrate
CID 172680795
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
N,N'-bis[(4-ethylphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 139633407
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
1-(ethylamino)-1-phenylbutan-2-one
CID 123921729

Frequently Asked Questions

What is the IUPAC name of 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione?
The IUPAC name of 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione (CID 102397500) is 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione.
What is the SMILES notation for 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione?
The canonical SMILES for 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione is CCC(=O)C(C(=O)CC)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione?
The InChIKey is LMXBTQVVHLPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-18(23)20(19(24)4-2)21(17-13-9-6-10-14-17)22-15-16-11-7-5-8-12-16/h5-14,20-22H,3-4,15H2,1-2H3.
What are the key properties of 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione?
4-[(benzylamino)-phenylmethyl]heptane-3,5-dione has a molecular weight of 323.44 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzylamino)-phenylmethyl]heptane-3,5-dione is sourced from PubChem (CID 102397500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).