1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one

C20H28N4O5 — CID 51653150

IUPAC1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H28N4O5/c25-19(4-1-9-21-17-5-7-18(8-6-17)24(27)28)23-10-2-3-16(15-23)20(26)22-11-13-29-14-12-22/h5-8,16,21H,1-4,9-15H2/t16-/m1/s1
InChIKeyKWRAAMDEQBSJLC-MRXNPFEDSA-N
MW404.47 g/mol
LogP1.88
Rot. Bonds7

About 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one

1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one (PubChem CID 51653150) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
PubChem CID51653150
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Name1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H28N4O5/c25-19(4-1-9-21-17-5-7-18(8-6-17)24(27)28)23-10-2-3-16(15-23)20(26)22-11-13-29-14-12-22/h5-8,16,21H,1-4,9-15H2/t16-/m1/s1
InChIKeyKWRAAMDEQBSJLC-MRXNPFEDSA-N
XLogP1.88
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one;hydrochloride
CID 119412131
1-(1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119417254
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
1-(4-ethyl-1,4-diazepan-1-yl)-4-(4-nitroanilino)butan-1-one
CID 56786192
4-tert-butyl-N-[3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55518467
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 60605801
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
7-amino-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]heptan-1-one;hydrochloride
CID 119700490
4-chloro-N-[3-[3-(morpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]benzamide
CID 18146077
4-hydroxy-1-[4-(4-nitroanilino)butanoyl]piperidine-4-carboxylic acid
CID 119251285
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one (CID 51653150) is 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one is O=C(CCCNc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one?
The InChIKey is KWRAAMDEQBSJLC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N4O5/c25-19(4-1-9-21-17-5-7-18(8-6-17)24(27)28)23-10-2-3-16(15-23)20(26)22-11-13-29-14-12-22/h5-8,16,21H,1-4,9-15H2/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one?
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one has a molecular weight of 404.47 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 51653150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).