4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

C19H22ClN3O2 — CID 10570479

IUPAC4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H22ClN3O2/c1-25-18-10-17(21)16(20)9-15(18)19(24)22-14-7-8-23(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeySJBNXYKTYPFRET-AWEZNQCLSA-N
MW359.86 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide

4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (PubChem CID 10570479) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
PubChem CID10570479
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H22ClN3O2/c1-25-18-10-17(21)16(20)9-15(18)19(24)22-14-7-8-23(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeySJBNXYKTYPFRET-AWEZNQCLSA-N
XLogP2.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Metoclopramide
CID 4168
Cisapride
CID 6917698
Prucalopride
CID 3052762
Clebopride
CID 2780
Nemonapride
CID 156333
metoclopramide hydrochloride anhydrous
CID 23659
Mosapride
CID 119584
Metoclopramide Hydrochloride
CID 441347
Cisapride (USP/INN)
CID 2769
Zacopride
CID 108182
Norcisapride
CID 3019427
Relenopride
CID 45275554

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide (CID 10570479) is 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
The InChIKey is SJBNXYKTYPFRET-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-25-18-10-17(21)16(20)9-15(18)19(24)22-14-7-8-23(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide?
4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide has a molecular weight of 359.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 10570479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).