N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide

C29H33N3O3 — CID 42706655

IUPACN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)c3ccc4ccccc4c3)C(C)C)CC2C)cc1
InChIInChI=1S/C29H33N3O3/c1-19(2)26(30-27(33)25-14-13-22-7-5-6-8-24(22)17-25)29(35)31-15-16-32(21(4)18-31)28(34)23-11-9-20(3)10-12-23/h5-14,17,19,21,26H,15-16,18H2,1-4H3,(H,30,33)
InChIKeyJTGWOTLRRSKRSF-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.28
Rot. Bonds5

About N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide

N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide (PubChem CID 42706655) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
PubChem CID42706655
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)c3ccc4ccccc4c3)C(C)C)CC2C)cc1
InChIInChI=1S/C29H33N3O3/c1-19(2)26(30-27(33)25-14-13-22-7-5-6-8-24(22)17-25)29(35)31-15-16-32(21(4)18-31)28(34)23-11-9-20(3)10-12-23/h5-14,17,19,21,26H,15-16,18H2,1-4H3,(H,30,33)
InChIKeyJTGWOTLRRSKRSF-UHFFFAOYSA-N
XLogP4.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
CID 42706708
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
4-[3-methyl-2-[(4-methylbenzoyl)amino]butanoyl]morpholine-2-carboxylic acid
CID 119239108
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide (CID 42706655) is N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide is Cc1ccc(C(=O)N2CCN(C(=O)C(NC(=O)c3ccc4ccccc4c3)C(C)C)CC2C)cc1.
What is the InChIKey of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide?
The InChIKey is JTGWOTLRRSKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19(2)26(30-27(33)25-14-13-22-7-5-6-8-24(22)17-25)29(35)31-15-16-32(21(4)18-31)28(34)23-11-9-20(3)10-12-23/h5-14,17,19,21,26H,15-16,18H2,1-4H3,(H,30,33).
What are the key properties of N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide?
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 42706655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).