1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C29H38N4O3 — CID 177363693

IUPAC1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCCC1CC(N2CCN(c3ccc(N4CCC(=O)N(Cc5ccc(OC)cc5)C4=O)c(C)c3)CC2)C1
InChIInChI=1S/C29H38N4O3/c1-4-22-18-25(19-22)31-15-13-30(14-16-31)24-7-10-27(21(2)17-24)32-12-11-28(34)33(29(32)35)20-23-5-8-26(36-3)9-6-23/h5-10,17,22,25H,4,11-16,18-20H2,1-3H3
InChIKeySSYLDXSDGDXKPX-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.67
Rot. Bonds7

About 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 177363693) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID177363693
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCCC1CC(N2CCN(c3ccc(N4CCC(=O)N(Cc5ccc(OC)cc5)C4=O)c(C)c3)CC2)C1
InChIInChI=1S/C29H38N4O3/c1-4-22-18-25(19-22)31-15-13-30(14-16-31)24-7-10-27(21(2)17-24)32-12-11-28(34)33(29(32)35)20-23-5-8-26(36-3)9-6-23/h5-10,17,22,25H,4,11-16,18-20H2,1-3H3
InChIKeySSYLDXSDGDXKPX-UHFFFAOYSA-N
XLogP4.67
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363708
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[4-(4-nitrophenyl)piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362194
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362770
1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364629
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177362961
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762
1-[4-(dimethoxymethyl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170325554
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364678
2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
CID 175959334

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 177363693) is 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is CCC1CC(N2CCN(c3ccc(N4CCC(=O)N(Cc5ccc(OC)cc5)C4=O)c(C)c3)CC2)C1.
What is the InChIKey of 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is SSYLDXSDGDXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-4-22-18-25(19-22)31-15-13-30(14-16-31)24-7-10-27(21(2)17-24)32-12-11-28(34)33(29(32)35)20-23-5-8-26(36-3)9-6-23/h5-10,17,22,25H,4,11-16,18-20H2,1-3H3.
What are the key properties of 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 490.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177363693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).