2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide

C18H19ClN2O5 — CID 48586122

IUPAC2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C18H19ClN2O5/c1-25-16-8-5-12(10-17(16)26-2)4-3-9-20-18(22)14-7-6-13(21(23)24)11-15(14)19/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyDPFSKMUKWVFUPQ-UHFFFAOYSA-N
MW378.81 g/mol
LogP3.63
Rot. Bonds8

About 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide

2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide (PubChem CID 48586122) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
PubChem CID48586122
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C18H19ClN2O5/c1-25-16-8-5-12(10-17(16)26-2)4-3-9-20-18(22)14-7-6-13(21(23)24)11-15(14)19/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)
InChIKeyDPFSKMUKWVFUPQ-UHFFFAOYSA-N
XLogP3.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
5-(2-chloro-4-nitrophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1424128
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083976
2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
CID 60578430
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide (CID 48586122) is 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide is COc1ccc(CCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide?
The InChIKey is DPFSKMUKWVFUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-25-16-8-5-12(10-17(16)26-2)4-3-9-20-18(22)14-7-6-13(21(23)24)11-15(14)19/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide?
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide has a molecular weight of 378.81 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide is sourced from PubChem (CID 48586122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).