[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone

C22H29ClN4O5 — CID 42881304

IUPAC[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C22H29ClN4O5/c23-20-15-18(27(30)31)1-2-19(20)22(29)25-9-5-17(6-10-25)24-7-3-16(4-8-24)21(28)26-11-13-32-14-12-26/h1-2,15-17H,3-14H2
InChIKeyWDVCWZMBXMFJEM-UHFFFAOYSA-N
MW464.95 g/mol
LogP2.42
Rot. Bonds4

About [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone

[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone (PubChem CID 42881304) has the molecular formula C22H29ClN4O5 and a molecular weight of 464.95 g/mol. Its IUPAC name is [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
PubChem CID42881304
Molecular FormulaC22H29ClN4O5
Molecular Weight464.95 g/mol
Exact Mass464.18
IUPAC Name[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
InChIInChI=1S/C22H29ClN4O5/c23-20-15-18(27(30)31)1-2-19(20)22(29)25-9-5-17(6-10-25)24-7-3-16(4-8-24)21(28)26-11-13-32-14-12-26/h1-2,15-17H,3-14H2
InChIKeyWDVCWZMBXMFJEM-UHFFFAOYSA-N
XLogP2.42
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.42
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-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 42881321
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
[1-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42881394
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
[1-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42693463
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 18084845
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone (CID 42881304) is [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1.
What is the InChIKey of [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is WDVCWZMBXMFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O5/c23-20-15-18(27(30)31)1-2-19(20)22(29)25-9-5-17(6-10-25)24-7-3-16(4-8-24)21(28)26-11-13-32-14-12-26/h1-2,15-17H,3-14H2.
What are the key properties of [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone?
[1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 464.95 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-chloro-4-nitrobenzoyl)piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42881304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).