N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide

C20H24N2O5 — CID 57037123

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
SMILESCOc1ccc(CNC(=O)CCC(C)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H24N2O5/c1-14(16-6-8-17(9-7-16)22(24)25)4-11-20(23)21-13-15-5-10-18(26-2)19(12-15)27-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,21,23)
InChIKeySVHIMZTUYOAFAO-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.81
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide

N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide (PubChem CID 57037123) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
PubChem CID57037123
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide
SMILESCOc1ccc(CNC(=O)CCC(C)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H24N2O5/c1-14(16-6-8-17(9-7-16)22(24)25)4-11-20(23)21-13-15-5-10-18(26-2)19(12-15)27-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,21,23)
InChIKeySVHIMZTUYOAFAO-UHFFFAOYSA-N
XLogP3.81
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.81
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

3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111769523
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
3-amino-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 60836849
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide (CID 57037123) is N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide is COc1ccc(CNC(=O)CCC(C)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide?
The InChIKey is SVHIMZTUYOAFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-14(16-6-8-17(9-7-16)22(24)25)4-11-20(23)21-13-15-5-10-18(26-2)19(12-15)27-3/h5-10,12,14H,4,11,13H2,1-3H3,(H,21,23).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide has a molecular weight of 372.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 57037123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).