4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide

C20H30ClN5O4 — CID 55589847

IUPAC4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C20H30ClN5O4/c1-15(2)19(24-9-11-30-12-10-24)14-22-20(27)25-7-5-23(6-8-25)17-4-3-16(21)13-18(17)26(28)29/h3-4,13,15,19H,5-12,14H2,1-2H3,(H,22,27)
InChIKeyJMELJWPLEMLTOC-UHFFFAOYSA-N
MW439.94 g/mol
LogP2.44
Rot. Bonds6

About 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide

4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide (PubChem CID 55589847) has the molecular formula C20H30ClN5O4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
PubChem CID55589847
Molecular FormulaC20H30ClN5O4
Molecular Weight439.94 g/mol
Exact Mass439.20
IUPAC Name4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C20H30ClN5O4/c1-15(2)19(24-9-11-30-12-10-24)14-22-20(27)25-7-5-23(6-8-25)17-4-3-16(21)13-18(17)26(28)29/h3-4,13,15,19H,5-12,14H2,1-2H3,(H,22,27)
InChIKeyJMELJWPLEMLTOC-UHFFFAOYSA-N
XLogP2.44
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
CID 55472835
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036
4-(4-chloro-2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperazine-1-carboxamide
CID 41355300
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
N-[(2R)-3-methyl-2-morpholin-4-ylbutyl]-4-nitrobenzamide
CID 30379685
N-[4-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 55616659
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
4-(4-chlorophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)oxane-4-carboxamide
CID 46978034
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide (CID 55589847) is 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide is CC(C)C(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide?
The InChIKey is JMELJWPLEMLTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O4/c1-15(2)19(24-9-11-30-12-10-24)14-22-20(27)25-7-5-23(6-8-25)17-4-3-16(21)13-18(17)26(28)29/h3-4,13,15,19H,5-12,14H2,1-2H3,(H,22,27).
What are the key properties of 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide?
4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)-N-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide is sourced from PubChem (CID 55589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).