N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide

C20H22N4O5 — CID 38153842

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O5/c25-20(21-13-17-14-28-18-3-1-2-4-19(18)29-17)23-11-9-22(10-12-23)15-5-7-16(8-6-15)24(26)27/h1-8,17H,9-14H2,(H,21,25)/t17-/m1/s1
InChIKeyLUKILNQNPHIGOB-QGZVFWFLSA-N
MW398.42 g/mol
LogP2.27
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 38153842) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID38153842
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22N4O5/c25-20(21-13-17-14-28-18-3-1-2-4-19(18)29-17)23-11-9-22(10-12-23)15-5-7-16(8-6-15)24(26)27/h1-8,17H,9-14H2,(H,21,25)/t17-/m1/s1
InChIKeyLUKILNQNPHIGOB-QGZVFWFLSA-N
XLogP2.27
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 42924619
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 4827251
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-morpholin-4-yl-2-oxoacetamide
CID 2237644
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 46445443
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 2862465
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 38153842) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is LUKILNQNPHIGOB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N4O5/c25-20(21-13-17-14-28-18-3-1-2-4-19(18)29-17)23-11-9-22(10-12-23)15-5-7-16(8-6-15)24(26)27/h1-8,17H,9-14H2,(H,21,25)/t17-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 38153842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).