N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane

C21H24N4O7 — CID 159792863

IUPACN-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(OC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H20N4O7.CH4/c1-13(25)21-15-2-4-18(5-3-15)31-19-6-8-22(9-7-19)20(26)14-10-16(23(27)28)12-17(11-14)24(29)30;/h2-5,10-12,19H,6-9H2,1H3,(H,21,25);1H4
InChIKeyNIUFOLINRPNDLB-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.78
Rot. Bonds6

About N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane

N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane (PubChem CID 159792863) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane.

Molecular Properties

Compound NameN-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane
PubChem CID159792863
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC NameN-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane
SMILESC.CC(=O)Nc1ccc(OC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C20H20N4O7.CH4/c1-13(25)21-15-2-4-18(5-3-15)31-19-6-8-22(9-7-19)20(26)14-10-16(23(27)28)12-17(11-14)24(29)30;/h2-5,10-12,19H,6-9H2,1H3,(H,21,25);1H4
InChIKeyNIUFOLINRPNDLB-UHFFFAOYSA-N
XLogP3.78
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.78
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

N-[4-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 146733338
N-[4-[4-(3-thiophen-2-ylphenoxy)piperidine-1-carbonyl]phenyl]acetamide
CID 24733655
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
N-[4-[3-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]acetamide
CID 154587112
N-(4-acetamidobenzoyl)-4-(4-chlorophenoxy)piperidine-1-carboxamide
CID 68972565
3,5-dinitro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 7304298
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
[1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate
CID 76732378
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
N-[5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2-methylphenyl]acetamide
CID 166281479
[(3S)-1-(3,5-dinitrobenzoyl)pyrrolidin-3-yl] methanesulfonate;sulfane
CID 158143315

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane?
The IUPAC name of N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane (CID 159792863) is N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane.
What is the SMILES notation for N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane?
The canonical SMILES for N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane is C.CC(=O)Nc1ccc(OC2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane?
The InChIKey is NIUFOLINRPNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7.CH4/c1-13(25)21-15-2-4-18(5-3-15)31-19-6-8-22(9-7-19)20(26)14-10-16(23(27)28)12-17(11-14)24(29)30;/h2-5,10-12,19H,6-9H2,1H3,(H,21,25);1H4.
What are the key properties of N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane?
N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane has a molecular weight of 444.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3,5-dinitrobenzoyl)piperidin-4-yl]oxyphenyl]acetamide;methane is sourced from PubChem (CID 159792863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).