N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide

C14H25ClN2O4 — CID 145023766

IUPACN-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOC(CCCl)COCCCNC=O
InChIInChI=1S/C14H25ClN2O4/c1-2-14(19)17-8-4-10-21-13(5-6-15)11-20-9-3-7-16-12-18/h2,12-13H,1,3-11H2,(H,16,18)(H,17,19)
InChIKeyAILFSQIPTFOHSU-UHFFFAOYSA-N
MW320.82 g/mol
LogP0.85
Rot. Bonds15

About N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide

N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide (PubChem CID 145023766) has the molecular formula C14H25ClN2O4 and a molecular weight of 320.82 g/mol. Its IUPAC name is N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide
PubChem CID145023766
Molecular FormulaC14H25ClN2O4
Molecular Weight320.82 g/mol
Exact Mass320.15
IUPAC NameN-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOC(CCCl)COCCCNC=O
InChIInChI=1S/C14H25ClN2O4/c1-2-14(19)17-8-4-10-21-13(5-6-15)11-20-9-3-7-16-12-18/h2,12-13H,1,3-11H2,(H,16,18)(H,17,19)
InChIKeyAILFSQIPTFOHSU-UHFFFAOYSA-N
XLogP0.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 144750197
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
4-propan-2-yloxy-N-[4-(prop-2-enoylamino)butyl]butanamide
CID 88906866
N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide
CID 158869806
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-[2-[2-[2-(prop-2-enoylamino)ethoxy]propoxy]ethyl]prop-2-enamide
CID 58412122
N-[3-(4-methylpentoxy)propyl]formamide
CID 167156422

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide?
The IUPAC name of N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide (CID 145023766) is N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide is C=CC(=O)NCCCOC(CCCl)COCCCNC=O.
What is the InChIKey of N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide?
The InChIKey is AILFSQIPTFOHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O4/c1-2-14(19)17-8-4-10-21-13(5-6-15)11-20-9-3-7-16-12-18/h2,12-13H,1,3-11H2,(H,16,18)(H,17,19).
What are the key properties of N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide?
N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide has a molecular weight of 320.82 g/mol, XLogP of 0.85, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide is sourced from PubChem (CID 145023766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).