N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide

C17H15N3O3 — CID 11381305

IUPACN-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/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,12-13H2,(H,19,21)
InChIKeyGVKCKIBIXYKXQD-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.17
Rot. Bonds5

About N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide

N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide (PubChem CID 11381305) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
PubChem CID11381305
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/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,12-13H2,(H,19,21)
InChIKeyGVKCKIBIXYKXQD-UHFFFAOYSA-N
XLogP2.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.17
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 25359858
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide (CID 11381305) is N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide?
The InChIKey is GVKCKIBIXYKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/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,12-13H2,(H,19,21).
What are the key properties of N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide?
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide has a molecular weight of 309.33 g/mol, XLogP of 2.17, 5 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-phenylprop-2-ynamide is sourced from PubChem (CID 11381305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).