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

C19H28ClN5O4 — CID 55472835

IUPAC4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
SMILESCC(C)(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C19H28ClN5O4/c1-19(2,24-9-11-29-12-10-24)14-21-18(26)23-7-5-22(6-8-23)16-4-3-15(20)13-17(16)25(27)28/h3-4,13H,5-12,14H2,1-2H3,(H,21,26)
InChIKeyTYXBSBCLABOPPT-UHFFFAOYSA-N
MW425.92 g/mol
LogP2.19
Rot. Bonds5

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

4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide (PubChem CID 55472835) has the molecular formula C19H28ClN5O4 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
PubChem CID55472835
Molecular FormulaC19H28ClN5O4
Molecular Weight425.92 g/mol
Exact Mass425.18
IUPAC Name4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide
SMILESCC(C)(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1
InChIInChI=1S/C19H28ClN5O4/c1-19(2,24-9-11-29-12-10-24)14-21-18(26)23-7-5-22(6-8-23)16-4-3-15(20)13-17(16)25(27)28/h3-4,13H,5-12,14H2,1-2H3,(H,21,26)
InChIKeyTYXBSBCLABOPPT-UHFFFAOYSA-N
XLogP2.19
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 52.19
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-(3-methyl-2-morpholin-4-ylbutyl)piperazine-1-carboxamide
CID 55589847
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
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3,3-dimethylbutanoate
CID 9199982
4-(4-chloro-2-nitrophenyl)-N-[3-(4-methoxyphenyl)propyl]piperazine-1-carboxamide
CID 55912843
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47021025
[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 134051230
4-(4-chloro-2-methylphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113106058

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide (CID 55472835) is 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide is CC(C)(CNC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)N1CCOCC1.
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide?
The InChIKey is TYXBSBCLABOPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O4/c1-19(2,24-9-11-29-12-10-24)14-21-18(26)23-7-5-22(6-8-23)16-4-3-15(20)13-17(16)25(27)28/h3-4,13H,5-12,14H2,1-2H3,(H,21,26).
What are the key properties of 4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide?
4-(4-chloro-2-nitrophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 2.19, 5 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-(2-methyl-2-morpholin-4-ylpropyl)piperazine-1-carboxamide is sourced from PubChem (CID 55472835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).