N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide

C14H16ClNO3 — CID 81263961

IUPACN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-2-19-9-7-14(18)16-13-10-12(15)6-5-11(13)4-3-8-17/h5-6,10,17H,2,7-9H2,1H3,(H,16,18)
InChIKeyUTDLFJWIWVYXDD-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.05
Rot. Bonds5

About N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide

N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide (PubChem CID 81263961) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
PubChem CID81263961
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC NameN-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
SMILESCCOCCC(=O)Nc1cc(Cl)ccc1C#CCO
InChIInChI=1S/C14H16ClNO3/c1-2-19-9-7-14(18)16-13-10-12(15)6-5-11(13)4-3-8-17/h5-6,10,17H,2,7-9H2,1H3,(H,16,18)
InChIKeyUTDLFJWIWVYXDD-UHFFFAOYSA-N
XLogP2.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-ethoxyacetamide
CID 81270719
3-ethoxy-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]propanamide
CID 55091695
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103209921
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-propoxyacetamide
CID 107940393
N-[4-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybutanamide
CID 81263304
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-ethoxypropanamide
CID 56501217
N-(4-chlorophenyl)-3-ethoxypropanamide
CID 2972757
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-hydroxybenzamide
CID 81269110
N-(2-amino-5-chlorophenyl)-3-propoxypropanamide
CID 43247865
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3-propoxypropanamide
CID 62715820
N-(4-chloro-2-pyridinyl)-3-ethoxypropanamide
CID 115626770

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide (CID 81263961) is N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide is CCOCCC(=O)Nc1cc(Cl)ccc1C#CCO.
What is the InChIKey of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide?
The InChIKey is UTDLFJWIWVYXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-19-9-7-14(18)16-13-10-12(15)6-5-11(13)4-3-8-17/h5-6,10,17H,2,7-9H2,1H3,(H,16,18).
What are the key properties of N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide?
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide has a molecular weight of 281.74 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide is sourced from PubChem (CID 81263961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).