3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide

C21H27FN4O2 — CID 30526143

IUPAC3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CCNC(=O)NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H27FN4O2/c1-26(2)19(17-9-6-10-18(22)13-17)15-24-20(27)11-12-23-21(28)25-14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,28)/t19-/m1/s1
InChIKeyHKBRDWRKYMDSGP-LJQANCHMSA-N
MW386.47 g/mol
LogP2.43
Rot. Bonds9

About 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide

3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide (PubChem CID 30526143) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
PubChem CID30526143
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
SMILESCN(C)[C@H](CNC(=O)CCNC(=O)NCc1ccccc1)c1cccc(F)c1
InChIInChI=1S/C21H27FN4O2/c1-26(2)19(17-9-6-10-18(22)13-17)15-24-20(27)11-12-23-21(28)25-14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,28)/t19-/m1/s1
InChIKeyHKBRDWRKYMDSGP-LJQANCHMSA-N
XLogP2.43
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzylcarbamoylamino)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 24640092
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 46419114
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 134057323
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024409
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 55370053
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51251237
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 34964617
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
3-(benzylcarbamoylamino)-N-(1-phenylethyl)propanamide
CID 42698521
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 110301965
3-(benzylcarbamoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 41236910

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide (CID 30526143) is 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide is CN(C)[C@H](CNC(=O)CCNC(=O)NCc1ccccc1)c1cccc(F)c1.
What is the InChIKey of 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide?
The InChIKey is HKBRDWRKYMDSGP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-26(2)19(17-9-6-10-18(22)13-17)15-24-20(27)11-12-23-21(28)25-14-16-7-4-3-5-8-16/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,28)/t19-/m1/s1.
What are the key properties of 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide?
3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide has a molecular weight of 386.47 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 30526143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).