N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide

C17H19N3O3 — CID 9278055

IUPACN-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c21-17(11-10-14-6-2-1-3-7-14)19-13-12-18-15-8-4-5-9-16(15)20(22)23/h1-9,18H,10-13H2,(H,19,21)
InChIKeyYLQHVCRQQBCIOC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.76
Rot. Bonds8

About N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide

N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide (PubChem CID 9278055) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
PubChem CID9278055
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3/c21-17(11-10-14-6-2-1-3-7-14)19-13-12-18-15-8-4-5-9-16(15)20(22)23/h1-9,18H,10-13H2,(H,19,21)
InChIKeyYLQHVCRQQBCIOC-UHFFFAOYSA-N
XLogP2.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278957
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
N-[2-(2-nitroanilino)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 9278484
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
2-(2-fluorophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 40717592
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide (CID 9278055) is N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide?
The InChIKey is YLQHVCRQQBCIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-17(11-10-14-6-2-1-3-7-14)19-13-12-18-15-8-4-5-9-16(15)20(22)23/h1-9,18H,10-13H2,(H,19,21).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide?
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide has a molecular weight of 313.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 9278055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).