morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone

C19H28N4O4 — CID 133322486

IUPACmorpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
SMILESCCCN1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-2-6-20-7-3-8-21(10-9-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h4-5,15H,2-3,6-14H2,1H3
InChIKeyLQQORDIKMFTONQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.99
Rot. Bonds5

About morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone

morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone (PubChem CID 133322486) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
PubChem CID133322486
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemorpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
SMILESCCCN1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-2-6-20-7-3-8-21(10-9-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h4-5,15H,2-3,6-14H2,1H3
InChIKeyLQQORDIKMFTONQ-UHFFFAOYSA-N
XLogP1.99
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.99
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'}

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Related Compounds

[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799516
[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-(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-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731798
[4-(azepan-1-yl)-3-nitrophenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779380
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133480607
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone?
The IUPAC name of morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone (CID 133322486) is morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone is CCCN1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone?
The InChIKey is LQQORDIKMFTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-2-6-20-7-3-8-21(10-9-20)17-5-4-16(15-18(17)23(25)26)19(24)22-11-13-27-14-12-22/h4-5,15H,2-3,6-14H2,1H3.
What are the key properties of morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone?
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone has a molecular weight of 376.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone is sourced from PubChem (CID 133322486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).