N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide

C18H23N3O3S — CID 119108376

IUPACN-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NCc1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H23N3O3S/c1-4-12(2)20-18(22)13(3)19-11-14-9-10-17(25-14)15-7-5-6-8-16(15)21(23)24/h5-10,12-13,19H,4,11H2,1-3H3,(H,20,22)
InChIKeyIKWODTZDFLJNNC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.72
Rot. Bonds8

About N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide

N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide (PubChem CID 119108376) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
PubChem CID119108376
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
SMILESCCC(C)NC(=O)C(C)NCc1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C18H23N3O3S/c1-4-12(2)20-18(22)13(3)19-11-14-9-10-17(25-14)15-7-5-6-8-16(15)21(23)24/h5-10,12-13,19H,4,11H2,1-3H3,(H,20,22)
InChIKeyIKWODTZDFLJNNC-UHFFFAOYSA-N
XLogP3.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
N-butan-2-yl-2-[(5-methylthiophen-2-yl)methylamino]propanamide
CID 61067130
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119108362
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 119108348
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123026
(2R)-2-[[5-(2-fluorophenyl)thiophen-2-yl]methylamino]-3-methylbutanoic acid
CID 120511126
2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
CID 61068301

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide (CID 119108376) is N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide is CCC(C)NC(=O)C(C)NCc1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide?
The InChIKey is IKWODTZDFLJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-12(2)20-18(22)13(3)19-11-14-9-10-17(25-14)15-7-5-6-8-16(15)21(23)24/h5-10,12-13,19H,4,11H2,1-3H3,(H,20,22).
What are the key properties of N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide?
N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide has a molecular weight of 361.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide is sourced from PubChem (CID 119108376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).