4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide

C18H21N5O5 — CID 31738306

IUPAC4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O5/c24-18(6-3-11-19-14-7-9-15(10-8-14)22(25)26)21-13-12-20-16-4-1-2-5-17(16)23(27)28/h1-2,4-5,7-10,19-20H,3,6,11-13H2,(H,21,24)
InChIKeyUOBSZJIXRTZHKD-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.92
Rot. Bonds11

About 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide

4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide (PubChem CID 31738306) has the molecular formula C18H21N5O5 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
PubChem CID31738306
Molecular FormulaC18H21N5O5
Molecular Weight387.40 g/mol
Exact Mass387.15
IUPAC Name4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
SMILESO=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N5O5/c24-18(6-3-11-19-14-7-9-15(10-8-14)22(25)26)21-13-12-20-16-4-1-2-5-17(16)23(27)28/h1-2,4-5,7-10,19-20H,3,6,11-13H2,(H,21,24)
InChIKeyUOBSZJIXRTZHKD-UHFFFAOYSA-N
XLogP2.92
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
3-(2-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308609
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(2-methylpropyl)-2-[4-(4-nitroanilino)butanoylamino]benzamide
CID 34731348

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide?
The IUPAC name of 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide (CID 31738306) is 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide.
What is the SMILES notation for 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide?
The canonical SMILES for 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide is O=C(CCCNc1ccc([N+](=O)[O-])cc1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide?
The InChIKey is UOBSZJIXRTZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5/c24-18(6-3-11-19-14-7-9-15(10-8-14)22(25)26)21-13-12-20-16-4-1-2-5-17(16)23(27)28/h1-2,4-5,7-10,19-20H,3,6,11-13H2,(H,21,24).
What are the key properties of 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide?
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide has a molecular weight of 387.40 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide is sourced from PubChem (CID 31738306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).