2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide

C19H28N4O4 — CID 38632796

IUPAC2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)18(25)20-10-6-9-17(24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23(26)27/h4-5,7-8H,6,9-14H2,1-3H3,(H,20,25)
InChIKeyDVAMKZPOJJUYDO-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.19
Rot. Bonds6

About 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide

2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide (PubChem CID 38632796) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
PubChem CID38632796
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-19(2,3)18(25)20-10-6-9-17(24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23(26)27/h4-5,7-8H,6,9-14H2,1-3H3,(H,20,25)
InChIKeyDVAMKZPOJJUYDO-UHFFFAOYSA-N
XLogP2.19
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide (CID 38632796) is 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide is CC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide?
The InChIKey is DVAMKZPOJJUYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-19(2,3)18(25)20-10-6-9-17(24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)23(26)27/h4-5,7-8H,6,9-14H2,1-3H3,(H,20,25).
What are the key properties of 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide?
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide has a molecular weight of 376.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide is sourced from PubChem (CID 38632796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).