4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide

C13H18ClN3O3 — CID 141080984

IUPAC4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NN1CCCC1CO
InChIInChI=1S/C13H18ClN3O3/c1-20-12-6-11(15)10(14)5-9(12)13(19)16-17-4-2-3-8(17)7-18/h5-6,8,18H,2-4,7,15H2,1H3,(H,16,19)
InChIKeyMZLWCYOMMRSTSG-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.03
Rot. Bonds4

About 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide

4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide (PubChem CID 141080984) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide
PubChem CID141080984
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NN1CCCC1CO
InChIInChI=1S/C13H18ClN3O3/c1-20-12-6-11(15)10(14)5-9(12)13(19)16-17-4-2-3-8(17)7-18/h5-6,8,18H,2-4,7,15H2,1H3,(H,16,19)
InChIKeyMZLWCYOMMRSTSG-UHFFFAOYSA-N
XLogP1.03
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.03
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-amino-5-chloro-N-[[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl]-2-methoxybenzamide;dihydrochloride
CID 18643698
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
4-amino-5-chloro-2-methoxy-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 119782044
4-amino-5-chloro-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 122080182
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 42635083
(4-amino-5-chloro-2-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 119781775
4-amino-5-chloro-N-(2-cyclohexyl-2-hydroxyethyl)-2-methoxybenzamide
CID 119731737
4-amino-5-chloro-2-methoxy-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 19766291
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]piperidin-1-yl]butanoic acid
CID 22080716

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide (CID 141080984) is 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NN1CCCC1CO.
What is the InChIKey of 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide?
The InChIKey is MZLWCYOMMRSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-20-12-6-11(15)10(14)5-9(12)13(19)16-17-4-2-3-8(17)7-18/h5-6,8,18H,2-4,7,15H2,1H3,(H,16,19).
What are the key properties of 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide?
4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide has a molecular weight of 299.76 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxybenzamide is sourced from PubChem (CID 141080984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).