(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone

C22H23ClN4O5 — CID 55545692

IUPAC(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C22H23ClN4O5/c23-17-3-1-2-16(14-17)21(28)25-6-8-26(9-7-25)22(29)19-15-18(27(30)31)4-5-20(19)24-10-12-32-13-11-24/h1-5,14-15H,6-13H2
InChIKeyDUJJSHTWYWCDFY-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.68
Rot. Bonds4

About (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone

(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone (PubChem CID 55545692) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
PubChem CID55545692
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C22H23ClN4O5/c23-17-3-1-2-16(14-17)21(28)25-6-8-26(9-7-25)22(29)19-15-18(27(30)31)4-5-20(19)24-10-12-32-13-11-24/h1-5,14-15H,6-13H2
InChIKeyDUJJSHTWYWCDFY-UHFFFAOYSA-N
XLogP2.68
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 57445277
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
N-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 7409532
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 33135080
N-[(3-chlorophenyl)methyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 18080018
N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
CID 55369612

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone (CID 55545692) is (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone?
The InChIKey is DUJJSHTWYWCDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c23-17-3-1-2-16(14-17)21(28)25-6-8-26(9-7-25)22(29)19-15-18(27(30)31)4-5-20(19)24-10-12-32-13-11-24/h1-5,14-15H,6-13H2.
What are the key properties of (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone has a molecular weight of 458.90 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55545692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).