N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide

C22H26IN3O2 — CID 70269254

IUPACN-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(NC(=O)C2CC2)c(I)cc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H26IN3O2/c1-28-21-12-19(25-22(27)16-7-8-16)18(23)11-20(21)24-17-9-10-26(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17,24H,7-10,13-14H2,1H3,(H,25,27)
InChIKeyCBPWMLQKUYVFNC-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.33
Rot. Bonds7

About N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide

N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide (PubChem CID 70269254) has the molecular formula C22H26IN3O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
PubChem CID70269254
Molecular FormulaC22H26IN3O2
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC NameN-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1cc(NC(=O)C2CC2)c(I)cc1NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H26IN3O2/c1-28-21-12-19(25-22(27)16-7-8-16)18(23)11-20(21)24-17-9-10-26(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17,24H,7-10,13-14H2,1H3,(H,25,27)
InChIKeyCBPWMLQKUYVFNC-UHFFFAOYSA-N
XLogP4.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.33
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-(1-benzylpyrrolidin-3-yl)-4-(cyclopropanecarbonylamino)-5-iodo-2-methoxybenzamide
CID 70269256
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
methyl 2-[(1-benzylpyrrolidin-3-yl)amino]-5-fluorobenzoate
CID 113223887
N-(4-chloro-2,5-dimethoxyphenyl)-1-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 45012607
1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 45007705
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(2-methylpropanoylamino)benzamide
CID 10836365
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
1-[(4-bromophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 43920252
N-(1-benzylpyrrolidin-3-yl)piperidine-4-carboxamide;dihydrochloride
CID 119831668
(3R)-1-benzyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 93490668

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide (CID 70269254) is N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide is COc1cc(NC(=O)C2CC2)c(I)cc1NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide?
The InChIKey is CBPWMLQKUYVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O2/c1-28-21-12-19(25-22(27)16-7-8-16)18(23)11-20(21)24-17-9-10-26(14-17)13-15-5-3-2-4-6-15/h2-6,11-12,16-17,24H,7-10,13-14H2,1H3,(H,25,27).
What are the key properties of N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide?
N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide has a molecular weight of 491.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-benzylpyrrolidin-3-yl)amino]-2-iodo-5-methoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 70269254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).