1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C17H24N2O2 — CID 64960648

IUPAC1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCCCc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C17H24N2O2/c1-4-5-6-13-7-9-14(10-8-13)19-12-11-15(20)18-17(2,3)16(19)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,20)
InChIKeyNPTPALDNRBRURM-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.66
Rot. Bonds4

About 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64960648) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64960648
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCCCc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C17H24N2O2/c1-4-5-6-13-7-9-14(10-8-13)19-12-11-15(20)18-17(2,3)16(19)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,20)
InChIKeyNPTPALDNRBRURM-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
CID 76943148
1-(4-ethoxyphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956406
1-(3,4-dimethylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64958683
3,3-dimethyl-1-(4-propan-2-yloxyphenyl)-1,4-diazepane-2,5-dione
CID 64959951
1-(3,4-difluorophenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64957779
1-(1-ethylpyrazol-4-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64961125
3,3-dimethyl-1-(2-methylphenyl)-1,4-diazepane-2,5-dione
CID 64959301
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64962399
1-(4-butylphenyl)-3-[4-(hydroxymethyl)phenyl]imidazolidin-2-one
CID 59456863
3,3-dimethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959882
1-(3-bromo-4-methylphenyl)-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64970666
1-[4-(2-hydroxyethyl)phenyl]-1,3-diazinane-2,4-dione
CID 166947284

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64960648) is 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CCCCc1ccc(N2CCC(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is NPTPALDNRBRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-5-6-13-7-9-14(10-8-13)19-12-11-15(20)18-17(2,3)16(19)21/h7-10H,4-6,11-12H2,1-3H3,(H,18,20).
What are the key properties of 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 288.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64960648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).