N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

C22H35N5O — CID 111918623

IUPACN-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C22H35N5O/c1-3-7-21(28)25-18-9-6-8-17(14-18)15-24-22(23-2)26-19-12-13-27(16-19)20-10-4-5-11-20/h6,8-9,14,19-20H,3-5,7,10-13,15-16H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyQWHRQZNDJHFISK-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.11
Rot. Bonds7

About N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111918623) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111918623
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)c1
InChIInChI=1S/C22H35N5O/c1-3-7-21(28)25-18-9-6-8-17(14-18)15-24-22(23-2)26-19-12-13-27(16-19)20-10-4-5-11-20/h6,8-9,14,19-20H,3-5,7,10-13,15-16H2,1-2H3,(H,25,28)(H2,23,24,26)
InChIKeyQWHRQZNDJHFISK-UHFFFAOYSA-N
XLogP3.11
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109438384
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111918627
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
N-[4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111918254
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111017303
N-[3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 75369581
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 111918623) is N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(CN/C(=N\C)NC2CCN(C3CCCC3)C2)c1.
What is the InChIKey of N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is QWHRQZNDJHFISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-7-21(28)25-18-9-6-8-17(14-18)15-24-22(23-2)26-19-12-13-27(16-19)20-10-4-5-11-20/h6,8-9,14,19-20H,3-5,7,10-13,15-16H2,1-2H3,(H,25,28)(H2,23,24,26).
What are the key properties of N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 385.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111918623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).