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

C23H26ClN3O2 — CID 15338141

IUPAC4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H26ClN3O2/c1-3-7-16(2)29-22-13-21(25)20(24)12-19(22)23(28)26-18-10-11-27(15-18)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,18H,10-11,14-15,25H2,1-2H3,(H,26,28)/t16-,18?/m0/s1
InChIKeyYVBVJABOQVJFCP-ATNAJCNCSA-N
MW411.93 g/mol
LogP3.72
Rot. Bonds6

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

4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide (PubChem CID 15338141) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide.

Molecular Properties

Compound Name4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
PubChem CID15338141
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide
SMILESCC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H26ClN3O2/c1-3-7-16(2)29-22-13-21(25)20(24)12-19(22)23(28)26-18-10-11-27(15-18)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,18H,10-11,14-15,25H2,1-2H3,(H,26,28)/t16-,18?/m0/s1
InChIKeyYVBVJABOQVJFCP-ATNAJCNCSA-N
XLogP3.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(2R)-pent-3-yn-2-yl]oxybenzamide
CID 140516649
4-amino-5-chloro-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-pent-3-yn-2-yloxybenzamide
CID 5242401
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
4-amino-5-chloro-2-pent-3-yn-2-yloxy-N-(3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-yl)benzamide
CID 19694210
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
4-amino-5-chloro-N-[(2R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69232820
4-amino-5-chloro-N-[(2S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69229835
4-amino-5-chloro-N-[(6S)-4-oxa-1-azabicyclo[3.3.1]nonan-6-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69231885
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
4-amino-5-chloro-N-[(6R)-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2S)-pent-3-yn-2-yl]oxybenzamide;hydrochloride
CID 69230758
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide?
The IUPAC name of 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide (CID 15338141) is 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide.
What is the SMILES notation for 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide?
The canonical SMILES for 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide is CC#C[C@H](C)Oc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide?
The InChIKey is YVBVJABOQVJFCP-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-3-7-16(2)29-22-13-21(25)20(24)12-19(22)23(28)26-18-10-11-27(15-18)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,16,18H,10-11,14-15,25H2,1-2H3,(H,26,28)/t16-,18?/m0/s1.
What are the key properties of 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide?
4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide has a molecular weight of 411.93 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-[(2S)-pent-3-yn-2-yl]oxybenzamide is sourced from PubChem (CID 15338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).