N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide

C20H22N2O5 — CID 39952567

IUPACN-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-4-5-19(23)21-16-9-7-15(8-10-16)20(24)14(3)27-18-11-6-13(2)12-17(18)22(25)26/h6-12,14H,4-5H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeySBZHTMNIZWINMP-CQSZACIVSA-N
MW370.41 g/mol
LogP4.29
Rot. Bonds8

About N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide

N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide (PubChem CID 39952567) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
PubChem CID39952567
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-4-5-19(23)21-16-9-7-15(8-10-16)20(24)14(3)27-18-11-6-13(2)12-17(18)22(25)26/h6-12,14H,4-5H2,1-3H3,(H,21,23)/t14-/m1/s1
InChIKeySBZHTMNIZWINMP-CQSZACIVSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079
(2R)-N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8560082
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
N-[4-[2-(4-methoxy-2-nitrophenoxy)propanoyl]phenyl]acetamide
CID 154763377
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
N-(4-fluorophenyl)-2-(4-methyl-2-nitrophenoxy)butanamide
CID 16960995
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2S)-N-(2-ethoxyphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941253

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide (CID 39952567) is N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide?
The InChIKey is SBZHTMNIZWINMP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-5-19(23)21-16-9-7-15(8-10-16)20(24)14(3)27-18-11-6-13(2)12-17(18)22(25)26/h6-12,14H,4-5H2,1-3H3,(H,21,23)/t14-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide?
N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide has a molecular weight of 370.41 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(4-methyl-2-nitrophenoxy)propanoyl]phenyl]butanamide is sourced from PubChem (CID 39952567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).