N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide

C16H24Cl2N2O2 — CID 23623376

IUPACN-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccccc1C(C)N(CCCl)CCCl
InChIInChI=1S/C16H24Cl2N2O2/c1-3-22-12-16(21)19-15-7-5-4-6-14(15)13(2)20(10-8-17)11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyCSHRMVWQISWYEW-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.50
Rot. Bonds10

About N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide

N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide (PubChem CID 23623376) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide
PubChem CID23623376
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC NameN-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccccc1C(C)N(CCCl)CCCl
InChIInChI=1S/C16H24Cl2N2O2/c1-3-22-12-16(21)19-15-7-5-4-6-14(15)13(2)20(10-8-17)11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21)
InChIKeyCSHRMVWQISWYEW-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(dimethylamino)methyl]phenyl]-2-ethoxyacetamide
CID 60763631
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489
2-ethoxy-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 43601366
N-[2-(1-bromoethyl)phenyl]-2-(2-methoxyethoxy)acetamide
CID 114032037
N-[2-[1-(dimethylamino)ethylideneamino]phenyl]-2-ethoxyacetamide
CID 21446224
N-(2-propan-2-ylphenyl)propanamide
CID 723442
N-(2-hydroxyphenyl)-2-(2-methylpropoxy)acetamide
CID 143482157
5-chloro-N-(2-propan-2-ylphenyl)pentanamide
CID 28727835
2-phenoxy-N-(2-propan-2-ylphenyl)acetamide
CID 723304
N-[2-(dimethylamino)-3-pyridinyl]-2-ethoxyacetamide
CID 60778535
2-(2,3,4,5,6-pentachlorophenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 19178086
2-ethoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 81387481

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide?
The IUPAC name of N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide (CID 23623376) is N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide is CCOCC(=O)Nc1ccccc1C(C)N(CCCl)CCCl.
What is the InChIKey of N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide?
The InChIKey is CSHRMVWQISWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N2O2/c1-3-22-12-16(21)19-15-7-5-4-6-14(15)13(2)20(10-8-17)11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide?
N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide has a molecular weight of 347.29 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[bis(2-chloroethyl)amino]ethyl]phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 23623376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).