2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide

C14H17ClFN3O2 — CID 97333693

IUPAC2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)10-4-5-12(16)11(15)7-10/h3-5,7,9,18H,1,6,8H2,2H3,(H2,17,19,20,21)/t9-/m0/s1
InChIKeyVNAJIZDYMFCAAK-VIFPVBQESA-N
MW313.76 g/mol
LogP2.14
Rot. Bonds6

About 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide

2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 97333693) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID97333693
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN[C@@H](C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)10-4-5-12(16)11(15)7-10/h3-5,7,9,18H,1,6,8H2,2H3,(H2,17,19,20,21)/t9-/m0/s1
InChIKeyVNAJIZDYMFCAAK-VIFPVBQESA-N
XLogP2.14
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(propylcarbamoyl)acetamide
CID 9375772
N-(tert-butylcarbamoyl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9375557
2-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 75497285
2-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-(1-cyanocyclopentyl)acetamide
CID 75442811
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099
2-[[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]propanoic acid
CID 43466816
N-[(4-chlorophenyl)methyl]-2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376233
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-methylpropylcarbamoyl)acetamide
CID 9253724
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-prop-2-enylacetamide
CID 47007130
3-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424240
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide (CID 97333693) is 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CN[C@@H](C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is VNAJIZDYMFCAAK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-3-6-17-14(21)19-13(20)8-18-9(2)10-4-5-12(16)11(15)7-10/h3-5,7,9,18H,1,6,8H2,2H3,(H2,17,19,20,21)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide?
2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 313.76 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 97333693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).