[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone

C19H20N2O2 — CID 70465473

IUPAC[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone
SMILESCOc1cccc(CN2CCC(N)=C2C(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O2/c1-23-16-9-5-6-14(12-16)13-21-11-10-17(20)18(21)19(22)15-7-3-2-4-8-15/h2-9,12H,10-11,13,20H2,1H3
InChIKeyKBZQSAPVDPWKQQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.95
Rot. Bonds5

About [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone

[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone (PubChem CID 70465473) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone
PubChem CID70465473
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone
SMILESCOc1cccc(CN2CCC(N)=C2C(=O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O2/c1-23-16-9-5-6-14(12-16)13-21-11-10-17(20)18(21)19(22)15-7-3-2-4-8-15/h2-9,12H,10-11,13,20H2,1H3
InChIKeyKBZQSAPVDPWKQQ-UHFFFAOYSA-N
XLogP2.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
N-[4-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46156673
1-benzyl-3-[(3-methoxyphenyl)methyl]-4-methyl-2H-imidazole
CID 174611565
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
CID 129457650
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
CID 139774634
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
(5R)-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115056802

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone?
The IUPAC name of [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone (CID 70465473) is [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone is COc1cccc(CN2CCC(N)=C2C(=O)c2ccccc2)c1.
What is the InChIKey of [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone?
The InChIKey is KBZQSAPVDPWKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-23-16-9-5-6-14(12-16)13-21-11-10-17(20)18(21)19(22)15-7-3-2-4-8-15/h2-9,12H,10-11,13,20H2,1H3.
What are the key properties of [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone?
[4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone has a molecular weight of 308.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[(3-methoxyphenyl)methyl]-2,3-dihydropyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 70465473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).