N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C21H25Cl2N5O2 — CID 70366042

IUPACN-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(NC(N)=O)C1)c1ccccn1
InChIInChI=1S/C21H25Cl2N5O2/c1-27(20(29)11-14-5-6-16(22)17(23)10-14)19(18-4-2-3-8-25-18)13-28-9-7-15(12-28)26-21(24)30/h2-6,8,10,15,19H,7,9,11-13H2,1H3,(H3,24,26,30)
InChIKeyVRRCUZVXKQQCSG-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.87
Rot. Bonds7

About N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 70366042) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID70366042
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC NameN-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(NC(N)=O)C1)c1ccccn1
InChIInChI=1S/C21H25Cl2N5O2/c1-27(20(29)11-14-5-6-16(22)17(23)10-14)19(18-4-2-3-8-25-18)13-28-9-7-15(12-28)26-21(24)30/h2-6,8,10,15,19H,7,9,11-13H2,1H3,(H3,24,26,30)
InChIKeyVRRCUZVXKQQCSG-UHFFFAOYSA-N
XLogP2.87
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate
CID 144767930
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-(3,4-dichlorophenyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-(3-nitrosophenyl)ethyl]-N-methylacetamide
CID 123295734
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 70366042) is N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCC(NC(N)=O)C1)c1ccccn1.
What is the InChIKey of N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is VRRCUZVXKQQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-27(20(29)11-14-5-6-16(22)17(23)10-14)19(18-4-2-3-8-25-18)13-28-9-7-15(12-28)26-21(24)30/h2-6,8,10,15,19H,7,9,11-13H2,1H3,(H3,24,26,30).
What are the key properties of N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 450.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 70366042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).