N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide

C23H26IN3O3 — CID 70269256

IUPACN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C2CC2)c(I)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H26IN3O3/c1-30-21-12-20(26-22(28)16-7-8-16)19(24)11-18(21)23(29)25-17-9-10-27(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyZMWMMFCHUDSTDM-UHFFFAOYSA-N
MW519.38 g/mol
LogP3.65
Rot. Bonds7

About N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide

N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide (PubChem CID 70269256) has the molecular formula C23H26IN3O3 and a molecular weight of 519.38 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
PubChem CID70269256
Molecular FormulaC23H26IN3O3
Molecular Weight519.38 g/mol
Exact Mass519.10
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
SMILESCOc1cc(NC(=O)C2CC2)c(I)cc1C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H26IN3O3/c1-30-21-12-20(26-22(28)16-7-8-16)19(24)11-18(21)23(29)25-17-9-10-27(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyZMWMMFCHUDSTDM-UHFFFAOYSA-N
XLogP3.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
CID 70269254
4-benzamido-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxybenzamide
CID 10623982
5-chloro-4-(cyclopropanecarbonylamino)-N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 139674673
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2-piperidin-1-ylacetyl)amino]benzamide
CID 3044764
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-methoxy-4-[methyl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 12861966
N-(1-benzylpiperidin-4-yl)-5-iodo-2,3-dimethoxybenzamide
CID 15167711
2-(2-aminoethoxy)-N-(1-benzylpyrrolidin-3-yl)-4-methoxybenzamide
CID 118784879
N-(1-benzylpiperidin-4-yl)-2-methoxy-4-(methylamino)benzamide
CID 58730731
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide (CID 70269256) is N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide is COc1cc(NC(=O)C2CC2)c(I)cc1C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide?
The InChIKey is ZMWMMFCHUDSTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O3/c1-30-21-12-20(26-22(28)16-7-8-16)19(24)11-18(21)23(29)25-17-9-10-27(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17H,7-10,13-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide?
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide has a molecular weight of 519.38 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide is sourced from PubChem (CID 70269256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).