N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide

C12H19ClN2OS — CID 79419396

IUPACN-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-9(2)15-12(16)4-5-14-7-11-6-10(13)8-17-11/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeySIRAUQMEILSVIM-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.80
Rot. Bonds7

About N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide

N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide (PubChem CID 79419396) has the molecular formula C12H19ClN2OS and a molecular weight of 274.82 g/mol. Its IUPAC name is N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
PubChem CID79419396
Molecular FormulaC12H19ClN2OS
Molecular Weight274.82 g/mol
Exact Mass274.09
IUPAC NameN-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(Cl)cs1
InChIInChI=1S/C12H19ClN2OS/c1-3-9(2)15-12(16)4-5-14-7-11-6-10(13)8-17-11/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16)
InChIKeySIRAUQMEILSVIM-UHFFFAOYSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355
N-butan-2-yl-3-(1,3-thiazol-2-ylmethylamino)propanamide
CID 63002028
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
3-[(5-bromo-2-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 103792629
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
N-butan-2-yl-3-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112554128
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide (CID 79419396) is N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1cc(Cl)cs1.
What is the InChIKey of N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide?
The InChIKey is SIRAUQMEILSVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2OS/c1-3-9(2)15-12(16)4-5-14-7-11-6-10(13)8-17-11/h6,8-9,14H,3-5,7H2,1-2H3,(H,15,16).
What are the key properties of N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide?
N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide has a molecular weight of 274.82 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(4-chlorothiophen-2-yl)methylamino]propanamide is sourced from PubChem (CID 79419396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).