3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide

C19H23N3O5 — CID 9278604

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O5/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(23)21-12-11-20-15-5-3-4-6-16(15)22(24)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,21,23)
InChIKeyMCJTWCMNDNGCFF-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.77
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide

3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide (PubChem CID 9278604) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
PubChem CID9278604
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H23N3O5/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(23)21-12-11-20-15-5-3-4-6-16(15)22(24)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,21,23)
InChIKeyMCJTWCMNDNGCFF-UHFFFAOYSA-N
XLogP2.77
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111201994
2,4,5-trimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278201
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]-2-hydroxybenzamide
CID 108540073
3-methoxy-N-[2-(2-nitroanilino)ethyl]-4-prop-2-enoxybenzamide
CID 41275702

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide (CID 9278604) is 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide is COc1ccc(CCC(=O)NCCNc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
The InChIKey is MCJTWCMNDNGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-26-17-9-7-14(13-18(17)27-2)8-10-19(23)21-12-11-20-15-5-3-4-6-16(15)22(24)25/h3-7,9,13,20H,8,10-12H2,1-2H3,(H,21,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide has a molecular weight of 373.41 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 9278604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).