(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

C22H25N5O6 — CID 26299527

IUPAC(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H25N5O6/c1-15(25-8-10-26(11-9-25)17-3-5-18(6-4-17)27(30)31)21(28)24-22(29)23-16-2-7-19-20(14-16)33-13-12-32-19/h2-7,14-15H,8-13H2,1H3,(H2,23,24,28,29)/t15-/m1/s1
InChIKeyVRVJGKMWFGNZPV-OAHLLOKOSA-N
MW455.47 g/mol
LogP2.22
Rot. Bonds5

About (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide

(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (PubChem CID 26299527) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
PubChem CID26299527
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H25N5O6/c1-15(25-8-10-26(11-9-25)17-3-5-18(6-4-17)27(30)31)21(28)24-22(29)23-16-2-7-19-20(14-16)33-13-12-32-19/h2-7,14-15H,8-13H2,1H3,(H2,23,24,28,29)/t15-/m1/s1
InChIKeyVRVJGKMWFGNZPV-OAHLLOKOSA-N
XLogP2.22
TPSA126.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2S)-2-(4-benzoylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 26038452
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
2-[4-(4-chlorobenzoyl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 55989119
2-[4-(4-nitrophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630643
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2S)-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)propanamide
CID 25323299
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-nitrophenoxy)acetamide
CID 7892464
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide (CID 26299527) is (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is C[C@H](C(=O)NC(=O)Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
The InChIKey is VRVJGKMWFGNZPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-15(25-8-10-26(11-9-25)17-3-5-18(6-4-17)27(30)31)21(28)24-22(29)23-16-2-7-19-20(14-16)33-13-12-32-19/h2-7,14-15H,8-13H2,1H3,(H2,23,24,28,29)/t15-/m1/s1.
What are the key properties of (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide?
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide has a molecular weight of 455.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 26299527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).