butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone

C17H22N2O3 — CID 70545585

IUPACbutanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCCCC(=O)O.NC1(N)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C13H14N2O.C4H8O2/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10;1-2-3-4(5)6/h1-8H,9,14-15H2;2-3H2,1H3,(H,5,6)
InChIKeyZDWRRVOYRHOKBH-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.24
Rot. Bonds4

About butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone

butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 70545585) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Namebutanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID70545585
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebutanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESCCCC(=O)O.NC1(N)C=CC(C(=O)c2ccccc2)=CC1
InChIInChI=1S/C13H14N2O.C4H8O2/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10;1-2-3-4(5)6/h1-8H,9,14-15H2;2-3H2,1H3,(H,5,6)
InChIKeyZDWRRVOYRHOKBH-UHFFFAOYSA-N
XLogP2.24
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
CID 173460616
CID 173460616

Frequently Asked Questions

What is the IUPAC name of butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 70545585) is butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone is CCCC(=O)O.NC1(N)C=CC(C(=O)c2ccccc2)=CC1.
What is the InChIKey of butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is ZDWRRVOYRHOKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O.C4H8O2/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10;1-2-3-4(5)6/h1-8H,9,14-15H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone?
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 302.37 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 70545585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).