[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

C19H24N4O4 — CID 133453751

IUPAC[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESC#CCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4/c1-2-3-6-20-7-9-21(10-8-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h1,4-5,15H,3,6-14H2
InChIKeyDCPDODPXLUVDJG-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.21
Rot. Bonds5

About [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone

[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133453751) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133453751
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESC#CCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4/c1-2-3-6-20-7-9-21(10-8-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h1,4-5,15H,3,6-14H2
InChIKeyDCPDODPXLUVDJG-UHFFFAOYSA-N
XLogP1.21
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133480607
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 16606399
N-benzyl-2-[4-(4-morpholin-4-yl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 16603866
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133453751) is [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is C#CCCN1CCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is DCPDODPXLUVDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-3-6-20-7-9-21(10-8-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h1,4-5,15H,3,6-14H2.
What are the key properties of [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 372.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133453751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).