N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide

C12H17N3O4 — CID 78816797

IUPACN-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCO
InChIInChI=1S/C12H17N3O4/c16-9-8-14-12(17)2-1-7-13-10-3-5-11(6-4-10)15(18)19/h3-6,13,16H,1-2,7-9H2,(H,14,17)
InChIKeyYYJGVRPNYHPYLT-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.90
Rot. Bonds8

About N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide

N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide (PubChem CID 78816797) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
PubChem CID78816797
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCO
InChIInChI=1S/C12H17N3O4/c16-9-8-14-12(17)2-1-7-13-10-3-5-11(6-4-10)15(18)19/h3-6,13,16H,1-2,7-9H2,(H,14,17)
InChIKeyYYJGVRPNYHPYLT-UHFFFAOYSA-N
XLogP0.90
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.90
H-Bond Donors ≤ 53
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

N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
5-(4-nitroanilino)pentanoic acid
CID 28972234
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
2-methyl-2-[4-(4-nitroanilino)butanoylamino]butanoic acid
CID 119199256
N-(1-adamantyl)-4-(4-nitroanilino)butanamide
CID 29198313

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide (CID 78816797) is N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide?
The InChIKey is YYJGVRPNYHPYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-9-8-14-12(17)2-1-7-13-10-3-5-11(6-4-10)15(18)19/h3-6,13,16H,1-2,7-9H2,(H,14,17).
What are the key properties of N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide?
N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide has a molecular weight of 267.28 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide is sourced from PubChem (CID 78816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).