N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide

C24H29N5O5 — CID 16603866

IUPACN-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1)NCc1ccccc1
InChIInChI=1S/C24H29N5O5/c30-23(25-17-19-4-2-1-3-5-19)18-26-8-10-28(11-9-26)24(31)20-6-7-21(22(16-20)29(32)33)27-12-14-34-15-13-27/h1-7,16H,8-15,17-18H2,(H,25,30)
InChIKeyJSMQIZXEKKUBSS-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.51
Rot. Bonds7

About N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide

N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide (PubChem CID 16603866) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
PubChem CID16603866
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC NameN-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1)NCc1ccccc1
InChIInChI=1S/C24H29N5O5/c30-23(25-17-19-4-2-1-3-5-19)18-26-8-10-28(11-9-26)24(31)20-6-7-21(22(16-20)29(32)33)27-12-14-34-15-13-27/h1-7,16H,8-15,17-18H2,(H,25,30)
InChIKeyJSMQIZXEKKUBSS-UHFFFAOYSA-N
XLogP1.51
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30041128
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
N-benzyl-2-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]acetamide
CID 30458589
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
3-(4-benzylpiperazin-1-yl)-1-(4-morpholin-4-yl-3-nitrophenyl)propan-1-one;dihydrochloride
CID 10185910
4-[[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688208
4-morpholin-4-yl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 2996088

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide (CID 16603866) is N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide is O=C(CN1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is JSMQIZXEKKUBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c30-23(25-17-19-4-2-1-3-5-19)18-26-8-10-28(11-9-26)24(31)20-6-7-21(22(16-20)29(32)33)27-12-14-34-15-13-27/h1-7,16H,8-15,17-18H2,(H,25,30).
What are the key properties of N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide?
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 467.53 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 16603866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).