(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone

C20H22N2O3 — CID 13254302

IUPAC(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C(N)CCN2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-24-17-9-8-15(12-18(17)25-2)20(23)19-16(21)10-11-22(19)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,21H2,1-2H3
InChIKeyDKYGQMXXGMMBSU-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds6

About (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone

(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 13254302) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID13254302
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C(N)CCN2Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-24-17-9-8-15(12-18(17)25-2)20(23)19-16(21)10-11-22(19)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,21H2,1-2H3
InChIKeyDKYGQMXXGMMBSU-UHFFFAOYSA-N
XLogP2.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
CID 22019759
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798247
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone (CID 13254302) is (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2=C(N)CCN2Cc2ccccc2)cc1OC.
What is the InChIKey of (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is DKYGQMXXGMMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-17-9-8-15(12-18(17)25-2)20(23)19-16(21)10-11-22(19)13-14-6-4-3-5-7-14/h3-9,12H,10-11,13,21H2,1-2H3.
What are the key properties of (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone?
(4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 338.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-benzyl-2,3-dihydropyrrol-5-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 13254302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).