N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide

C22H29N5O3 — CID 55518112

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C22H29N5O3/c1-3-25-12-14-26(15-13-25)18-8-9-19(17(2)16-18)24-22(28)10-11-23-20-6-4-5-7-21(20)27(29)30/h4-9,16,23H,3,10-15H2,1-2H3,(H,24,28)
InChIKeyPBVHKAHSJRDWTG-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.49
Rot. Bonds8

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide (PubChem CID 55518112) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
PubChem CID55518112
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
SMILESCCN1CCN(c2ccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C22H29N5O3/c1-3-25-12-14-26(15-13-25)18-8-9-19(17(2)16-18)24-22(28)10-11-23-20-6-4-5-7-21(20)27(29)30/h4-9,16,23H,3,10-15H2,1-2H3,(H,24,28)
InChIKeyPBVHKAHSJRDWTG-UHFFFAOYSA-N
XLogP3.49
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]propanamide
CID 56515304
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-fluorophenyl)propanamide
CID 36565619
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-phenylmethoxyacetamide
CID 102603576
2-(2,6-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 34193676

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide (CID 55518112) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide is CCN1CCN(c2ccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide?
The InChIKey is PBVHKAHSJRDWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-25-12-14-26(15-13-25)18-8-9-19(17(2)16-18)24-22(28)10-11-23-20-6-4-5-7-21(20)27(29)30/h4-9,16,23H,3,10-15H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide has a molecular weight of 411.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 55518112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).