3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C19H29N3O — CID 120612623

IUPAC3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCC1CN1CCCCC1
InChIInChI=1S/C19H29N3O/c20-18-9-3-2-7-16(18)10-11-19(23)22-14-6-8-17(22)15-21-12-4-1-5-13-21/h2-3,7,9,17H,1,4-6,8,10-15,20H2
InChIKeyMVFWXCIGGSKMIW-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.68
Rot. Bonds5

About 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 120612623) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID120612623
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESNc1ccccc1CCC(=O)N1CCCC1CN1CCCCC1
InChIInChI=1S/C19H29N3O/c20-18-9-3-2-7-16(18)10-11-19(23)22-14-6-8-17(22)15-21-12-4-1-5-13-21/h2-3,7,9,17H,1,4-6,8,10-15,20H2
InChIKeyMVFWXCIGGSKMIW-UHFFFAOYSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
3-amino-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 83620444
N-[[1-[3-(2-aminophenyl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 120609023
3-(2-aminophenyl)-1-(2-phenylazepan-1-yl)propan-1-one
CID 120609446
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 163981777
1-[3-(2-aminophenyl)propanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120609404
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 120612623) is 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is Nc1ccccc1CCC(=O)N1CCCC1CN1CCCCC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MVFWXCIGGSKMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c20-18-9-3-2-7-16(18)10-11-19(23)22-14-6-8-17(22)15-21-12-4-1-5-13-21/h2-3,7,9,17H,1,4-6,8,10-15,20H2.
What are the key properties of 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 315.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 120612623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).