3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide

C15H22ClN3O3 — CID 69303597

IUPAC3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCCN1C[C@@H](NC(=O)c2cc(Cl)cc(N)c2OC)C[C@H]1CO
InChIInChI=1S/C15H22ClN3O3/c1-3-19-7-10(6-11(19)8-20)18-15(21)12-4-9(16)5-13(17)14(12)22-2/h4-5,10-11,20H,3,6-8,17H2,1-2H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyBSMMBSOXCRUIRV-QWRGUYRKSA-N
MW327.81 g/mol
LogP1.12
Rot. Bonds5

About 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide

3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 69303597) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID69303597
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide
SMILESCCN1C[C@@H](NC(=O)c2cc(Cl)cc(N)c2OC)C[C@H]1CO
InChIInChI=1S/C15H22ClN3O3/c1-3-19-7-10(6-11(19)8-20)18-15(21)12-4-9(16)5-13(17)14(12)22-2/h4-5,10-11,20H,3,6-8,17H2,1-2H3,(H,18,21)/t10-,11-/m0/s1
InChIKeyBSMMBSOXCRUIRV-QWRGUYRKSA-N
XLogP1.12
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[(3S,5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 11729708
5-chloro-N-cyclopentyl-2-methoxy-3-sulfamoylbenzamide
CID 65374998
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 15167696
2-(3-aminopropoxy)-4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
CID 119067669
4-amino-5-chloro-2,3-dimethoxy-N-piperidin-4-ylbenzamide
CID 53429651
2-(2-methylpiperidin-1-yl)ethyl 3-amino-5-chloro-2-methoxybenzoate
CID 102065533
4-amino-N-(1-ethylazetidin-3-yl)-2-fluoro-5-methoxybenzamide
CID 89192526
2-amino-4-chloro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949515
5,7-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1H-indole-2-carboxamide;hydrochloride
CID 3019360
(3-hydroxypiperidin-4-yl)methyl 3-amino-5-chloro-2-methoxybenzoate
CID 141066769
N-[(3S,5S)-1-[(4-ethoxyphenyl)methyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxyacetamide
CID 71687120
2-amino-5-chloro-N-cyclopropyl-3-methylbenzamide
CID 121222069

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide (CID 69303597) is 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide is CCN1C[C@@H](NC(=O)c2cc(Cl)cc(N)c2OC)C[C@H]1CO.
What is the InChIKey of 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is BSMMBSOXCRUIRV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-3-19-7-10(6-11(19)8-20)18-15(21)12-4-9(16)5-13(17)14(12)22-2/h4-5,10-11,20H,3,6-8,17H2,1-2H3,(H,18,21)/t10-,11-/m0/s1.
What are the key properties of 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide?
3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 327.81 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[(3S,5S)-1-ethyl-5-(hydroxymethyl)pyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 69303597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).