N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride

C12H16ClNO2 — CID 115194910

IUPACN-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride
SMILESCCc1ccc(OC)c(CCNC(=O)Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-3-9-4-5-11(16-2)10(8-9)6-7-14-12(13)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyXXTVWPQERYPWHA-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.75
Rot. Bonds5

About N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride

N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride (PubChem CID 115194910) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride
PubChem CID115194910
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC NameN-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride
SMILESCCc1ccc(OC)c(CCNC(=O)Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-3-9-4-5-11(16-2)10(8-9)6-7-14-12(13)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyXXTVWPQERYPWHA-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamate
CID 110788778
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 110788777
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
N-ethyl-N'-[2-(5-ethyl-2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115206001
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795519
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]propanamide
CID 110788746
(E)-4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]but-2-enoic acid
CID 115237281
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]-2,2,2-trifluoroethanamine
CID 115258035
3-(5-ethyl-2-methoxyphenyl)propan-1-ol
CID 94680036
N-(cyanomethyl)-2-(5-ethyl-2-methoxyphenyl)acetamide
CID 96660374
2-(5-chloro-2-methoxyphenyl)ethylcarbamic acid
CID 115171089

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride?
The IUPAC name of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride (CID 115194910) is N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride.
What is the SMILES notation for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride?
The canonical SMILES for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride is CCc1ccc(OC)c(CCNC(=O)Cl)c1.
What is the InChIKey of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride?
The InChIKey is XXTVWPQERYPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-9-4-5-11(16-2)10(8-9)6-7-14-12(13)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride?
N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride has a molecular weight of 241.72 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-2-methoxyphenyl)ethyl]carbamoyl chloride is sourced from PubChem (CID 115194910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).