2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

C16H24ClN3O3 — CID 119067669

IUPAC2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
SMILESCN1C[C@H](NC(=O)c2ccc(Cl)cc2OCCCN)C[C@H]1CO
InChIInChI=1S/C16H24ClN3O3/c1-20-9-12(8-13(20)10-21)19-16(22)14-4-3-11(17)7-15(14)23-6-2-5-18/h3-4,7,12-13,21H,2,5-6,8-10,18H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyAUBZCRWJZDFPNE-OLZOCXBDSA-N
MW341.84 g/mol
LogP0.86
Rot. Bonds7

About 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 119067669) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
PubChem CID119067669
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
SMILESCN1C[C@H](NC(=O)c2ccc(Cl)cc2OCCCN)C[C@H]1CO
InChIInChI=1S/C16H24ClN3O3/c1-20-9-12(8-13(20)10-21)19-16(22)14-4-3-11(17)7-15(14)23-6-2-5-18/h3-4,7,12-13,21H,2,5-6,8-10,18H2,1H3,(H,19,22)/t12-,13+/m1/s1
InChIKeyAUBZCRWJZDFPNE-OLZOCXBDSA-N
XLogP0.86
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropoxy)-4-chloro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 125171601
N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4-phenoxybenzamide
CID 50968700
2-(3-aminopropoxy)-N-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-4-methylbenzamide
CID 126442911
2-(3-aminopropoxy)-4-chloro-N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]benzamide
CID 119061351
acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 154906698
(2S,4R)-4-[(4-chloro-2-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylic acid
CID 118765410
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
CID 121494335
1-[2-(3-aminopropoxy)-4-chlorobenzoyl]-N-methylpiperidine-2-carboxamide
CID 118774005
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
4-chloro-2-[2-(methylamino)ethoxy]benzamide
CID 63082636
3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 69303597

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide (CID 119067669) is 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide is CN1C[C@H](NC(=O)c2ccc(Cl)cc2OCCCN)C[C@H]1CO.
What is the InChIKey of 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is AUBZCRWJZDFPNE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-20-9-12(8-13(20)10-21)19-16(22)14-4-3-11(17)7-15(14)23-6-2-5-18/h3-4,7,12-13,21H,2,5-6,8-10,18H2,1H3,(H,19,22)/t12-,13+/m1/s1.
What are the key properties of 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide?
2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 341.84 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 119067669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).