N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

C18H27N5O4 — CID 55842863

IUPACN-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NC(C)(C)C)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H27N5O4/c1-13(16(24)19-17(25)20-18(2,3)4)21-8-10-22(11-9-21)14-6-5-7-15(12-14)23(26)27/h5-7,12-13H,8-11H2,1-4H3,(H2,19,20,24,25)
InChIKeyCHMYEWBYGJWBCQ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.73
Rot. Bonds4

About N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide

N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 55842863) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID55842863
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC NameN-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(=O)NC(C)(C)C)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H27N5O4/c1-13(16(24)19-17(25)20-18(2,3)4)21-8-10-22(11-9-21)14-6-5-7-15(12-14)23(26)27/h5-7,12-13H,8-11H2,1-4H3,(H2,19,20,24,25)
InChIKeyCHMYEWBYGJWBCQ-UHFFFAOYSA-N
XLogP1.73
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
N-(ethylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 55739123
(2S)-2-(4-benzhydrylpiperazin-1-yl)-N-(tert-butylcarbamoyl)propanamide
CID 9275115
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(cyclopropylcarbamoyl)propanamide
CID 25347067
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
3-amino-1-[4-(3-nitrophenyl)piperazin-1-yl]butan-1-one
CID 61260337
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide (CID 55842863) is N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is CC(C(=O)NC(=O)NC(C)(C)C)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is CHMYEWBYGJWBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-13(16(24)19-17(25)20-18(2,3)4)21-8-10-22(11-9-21)14-6-5-7-15(12-14)23(26)27/h5-7,12-13H,8-11H2,1-4H3,(H2,19,20,24,25).
What are the key properties of N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide?
N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 377.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).