3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

C16H23N3O3 — CID 86917891

IUPAC3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESC=C(C)CN(CC)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H23N3O3/c1-5-18(11-12(2)3)9-8-16(20)17-15-7-6-14(19(21)22)10-13(15)4/h6-7,10H,2,5,8-9,11H2,1,3-4H3,(H,17,20)
InChIKeyPKLGYQWVVDGMGK-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.13
Rot. Bonds8

About 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 86917891) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID86917891
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESC=C(C)CN(CC)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H23N3O3/c1-5-18(11-12(2)3)9-8-16(20)17-15-7-6-14(19(21)22)10-13(15)4/h6-7,10H,2,5,8-9,11H2,1,3-4H3,(H,17,20)
InChIKeyPKLGYQWVVDGMGK-UHFFFAOYSA-N
XLogP3.13
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 47078033
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
2-methyl-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 45097641
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 38508977
N-(4-chloro-2-methylphenyl)-2-[ethyl(2-methylprop-2-enyl)amino]acetamide
CID 86976734
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78787600
2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 9288076
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-phenylphenyl)propanamide
CID 78830866

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (CID 86917891) is 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is C=C(C)CN(CC)CCC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is PKLGYQWVVDGMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-5-18(11-12(2)3)9-8-16(20)17-15-7-6-14(19(21)22)10-13(15)4/h6-7,10H,2,5,8-9,11H2,1,3-4H3,(H,17,20).
What are the key properties of 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 305.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 86917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).