2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

C22H28N4O3 — CID 67854380

IUPAC2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1cccc(NC(N)=O)c1)[C@@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-25(21(28)13-16-6-5-9-18(12-16)24-22(23)29)20(17-7-3-2-4-8-17)15-26-11-10-19(27)14-26/h2-9,12,19-20,27H,10-11,13-15H2,1H3,(H3,23,24,29)/t19?,20-/m0/s1
InChIKeyDHSFZAGLARJPFM-ANYOKISRSA-N
MW396.49 g/mol
LogP1.99
Rot. Bonds7

About 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide

2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (PubChem CID 67854380) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
PubChem CID67854380
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)Cc1cccc(NC(N)=O)c1)[C@@H](CN1CCC(O)C1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-25(21(28)13-16-6-5-9-18(12-16)24-22(23)29)20(17-7-3-2-4-8-17)15-26-11-10-19(27)14-26/h2-9,12,19-20,27H,10-11,13-15H2,1H3,(H3,23,24,29)/t19?,20-/m0/s1
InChIKeyDHSFZAGLARJPFM-ANYOKISRSA-N
XLogP1.99
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 58689371
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 18653199
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide;hydrochloride
CID 23594235
2-(2-aminophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;dihydrochloride
CID 22941425
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 57021853
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide
CID 71731407
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-[(methylsulfonylmethylamino)methyl]phenyl]acetamide;hydrochloride
CID 22253451
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[(propan-2-ylsulfonylamino)methyl]phenyl]acetamide
CID 23594243
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide;sulfane
CID 157242567
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide (CID 67854380) is 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1cccc(NC(N)=O)c1)[C@@H](CN1CCC(O)C1)c1ccccc1.
What is the InChIKey of 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
The InChIKey is DHSFZAGLARJPFM-ANYOKISRSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(21(28)13-16-6-5-9-18(12-16)24-22(23)29)20(17-7-3-2-4-8-17)15-26-11-10-19(27)14-26/h2-9,12,19-20,27H,10-11,13-15H2,1H3,(H3,23,24,29)/t19?,20-/m0/s1.
What are the key properties of 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide?
2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide has a molecular weight of 396.49 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamoylamino)phenyl]-N-[(1R)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 67854380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).