5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

C28H40N4O3 — CID 1066302

IUPAC5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C28H40N4O3/c1-7-30(8-2)27(34)22-19-21(29-26(33)20-28(3,4)5)13-14-23(22)31-15-17-32(18-16-31)24-11-9-10-12-25(24)35-6/h9-14,19H,7-8,15-18,20H2,1-6H3,(H,29,33)
InChIKeyIWWTZBHHZQPQKS-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.88
Rot. Bonds8

About 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide

5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (PubChem CID 1066302) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
PubChem CID1066302
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C28H40N4O3/c1-7-30(8-2)27(34)22-19-21(29-26(33)20-28(3,4)5)13-14-23(22)31-15-17-32(18-16-31)24-11-9-10-12-25(24)35-6/h9-14,19H,7-8,15-18,20H2,1-6H3,(H,29,33)
InChIKeyIWWTZBHHZQPQKS-UHFFFAOYSA-N
XLogP4.88
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylsulfanylacetyl)amino]benzamide
CID 1066326
5-[(2,2-dichloroacetyl)amino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757086
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 1066303
5-(butylcarbamoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4224543
5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 42755771
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661858
5-[(2,6-dimethylphenyl)carbamoylamino]-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42661861
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(propanoylamino)benzoic acid
CID 46362995
5-(3,3-dimethylbutanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1064588
5-(butanoylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methoxypropyl)benzamide
CID 3541895
N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 4302018
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-methylbutanoylamino)-N-propan-2-ylbenzamide
CID 42752791

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide (CID 1066302) is 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is CCN(CC)C(=O)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
The InChIKey is IWWTZBHHZQPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-7-30(8-2)27(34)22-19-21(29-26(33)20-28(3,4)5)13-14-23(22)31-15-17-32(18-16-31)24-11-9-10-12-25(24)35-6/h9-14,19H,7-8,15-18,20H2,1-6H3,(H,29,33).
What are the key properties of 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide?
5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide has a molecular weight of 480.65 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutanoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 1066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).