4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide

C21H27FN4O2 — CID 139568894

IUPAC4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)NCc2ccccc2)N(C)C)cc1F
InChIInChI=1S/C21H27FN4O2/c1-23-20(27)18-10-9-16(12-19(18)22)11-17(26(2)3)14-25-21(28)24-13-15-7-5-4-6-8-15/h4-10,12,17H,11,13-14H2,1-3H3,(H,23,27)(H2,24,25,28)/t17-/m0/s1
InChIKeyDCHZCYCSWYXIOO-KRWDZBQOSA-N
MW386.47 g/mol
LogP2.16
Rot. Bonds8

About 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide

4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide (PubChem CID 139568894) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
PubChem CID139568894
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@@H](CNC(=O)NCc2ccccc2)N(C)C)cc1F
InChIInChI=1S/C21H27FN4O2/c1-23-20(27)18-10-9-16(12-19(18)22)11-17(26(2)3)14-25-21(28)24-13-15-7-5-4-6-8-15/h4-10,12,17H,11,13-14H2,1-3H3,(H,23,27)(H2,24,25,28)/t17-/m0/s1
InChIKeyDCHZCYCSWYXIOO-KRWDZBQOSA-N
XLogP2.16
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
1-[2-(dimethylamino)-3-phenylpropyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 78832463
4-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-fluorobenzamide
CID 34957506
4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-methyl-3-phenylcyclopropene-1-carbonyl]amino]propyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 167094167
1-benzyl-3-[(2R)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8678665
1-[2-(dimethylamino)-3-phenylpropyl]-3-(3,3,3-trifluoropropyl)urea
CID 167893298
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
4-[2-(dimethylamino)-3-[[3-phenyl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 175526182
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103915
N-[1-[[2-(dimethylamino)-3-phenylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150484
N-[[4-[[2-(dimethylamino)-3-phenylpropyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55787133
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 110910380

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide (CID 139568894) is 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(C[C@@H](CNC(=O)NCc2ccccc2)N(C)C)cc1F.
What is the InChIKey of 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide?
The InChIKey is DCHZCYCSWYXIOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-23-20(27)18-10-9-16(12-19(18)22)11-17(26(2)3)14-25-21(28)24-13-15-7-5-4-6-8-15/h4-10,12,17H,11,13-14H2,1-3H3,(H,23,27)(H2,24,25,28)/t17-/m0/s1.
What are the key properties of 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide?
4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide has a molecular weight of 386.47 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(benzylcarbamoylamino)-2-(dimethylamino)propyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 139568894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).