N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide

C22H35N5O — CID 111261555

IUPACN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C22H35N5O/c1-3-27-13-7-12-20(27)16-25-22(23-2)24-15-17-8-6-11-19(14-17)26-21(28)18-9-4-5-10-18/h6,8,11,14,18,20H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyGCFQGUUVXHYLSQ-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.96
Rot. Bonds7

About N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 111261555) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID111261555
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)C2CCCC2)c1
InChIInChI=1S/C22H35N5O/c1-3-27-13-7-12-20(27)16-25-22(23-2)24-15-17-8-6-11-19(14-17)26-21(28)18-9-4-5-10-18/h6,8,11,14,18,20H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyGCFQGUUVXHYLSQ-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111261137
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
2-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111261908
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
N-[3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111711040
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244457

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 111261555) is N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide is CCN1CCCC1CN/C(=N\C)NCc1cccc(NC(=O)C2CCCC2)c1.
What is the InChIKey of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is GCFQGUUVXHYLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-3-27-13-7-12-20(27)16-25-22(23-2)24-15-17-8-6-11-19(14-17)26-21(28)18-9-4-5-10-18/h6,8,11,14,18,20H,3-5,7,9-10,12-13,15-16H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 385.56 g/mol, XLogP of 2.96, 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-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 111261555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).