N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide

C15H21ClN4O3 — CID 41354036

IUPACN-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21ClN4O3/c1-2-3-6-17-15(21)19-9-7-18(8-10-19)13-5-4-12(16)11-14(13)20(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyBPZCHXQWVGIXHS-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.88
Rot. Bonds5

About N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide

N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide (PubChem CID 41354036) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
PubChem CID41354036
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC NameN-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21ClN4O3/c1-2-3-6-17-15(21)19-9-7-18(8-10-19)13-5-4-12(16)11-14(13)20(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,17,21)
InChIKeyBPZCHXQWVGIXHS-UHFFFAOYSA-N
XLogP2.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 41355300
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 55472835
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
CID 55589847
N-butyl-4-(2-chlorophenyl)piperazine-1-carboxamide
CID 3398224
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
N-butyl-4-(7-chloroquinolin-1-ium-4-yl)piperazine-1-carboxamide
CID 7189220
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide (CID 41354036) is N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is BPZCHXQWVGIXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-2-3-6-17-15(21)19-9-7-18(8-10-19)13-5-4-12(16)11-14(13)20(22)23/h4-5,11H,2-3,6-10H2,1H3,(H,17,21).
What are the key properties of N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide?
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 41354036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).