N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide

C17H23ClN2O4 — CID 3173030

IUPACN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCCl
InChIInChI=1S/C17H23ClN2O4/c1-3-23-14-10-13(20-17(22)11-5-6-11)15(24-4-2)9-12(14)19-16(21)7-8-18/h9-11H,3-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyDGJIHVGTFSXOMO-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.40
Rot. Bonds9

About N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide

N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide (PubChem CID 3173030) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
PubChem CID3173030
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC NameN-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCCl
InChIInChI=1S/C17H23ClN2O4/c1-3-23-14-10-13(20-17(22)11-5-6-11)15(24-4-2)9-12(14)19-16(21)7-8-18/h9-11H,3-8H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyDGJIHVGTFSXOMO-UHFFFAOYSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(butanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide
CID 1428132
N-(5-acetyl-2-ethoxyphenyl)cyclopropanecarboxamide
CID 82156326
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3690006
N-[4-(2-bromoacetyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82258653
N-[2,5-diethoxy-4-(3-ethoxypropylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 3186775
N-[4-(cyclohexanecarbonylamino)-2,5-diethoxyphenyl]pyrazine-2-carboxamide
CID 23857785
N-[4-(2-aminoethyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259679
N-(5-chloro-2-ethoxyphenyl)piperidine-4-carboxamide
CID 54862625
N-[4-(cyclopropanecarbonylamino)-2,5-diethoxyphenyl]phenothiazine-10-carboxamide
CID 1441405
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
N-[4-[(4-butylcyclohexanecarbonyl)amino]-2,5-diethoxyphenyl]benzamide
CID 19207017
4-chloro-N-(5-chloro-2-ethoxyphenyl)butanamide
CID 63308071

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide (CID 3173030) is N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide is CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCCl.
What is the InChIKey of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The InChIKey is DGJIHVGTFSXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-23-14-10-13(20-17(22)11-5-6-11)15(24-4-2)9-12(14)19-16(21)7-8-18/h9-11H,3-8H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide?
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide has a molecular weight of 354.83 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 3173030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).