N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C22H35N5O — CID 111927610

IUPACN-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NCCNC(=O)C1CC1
InChIInChI=1S/C22H35N5O/c1-2-23-22(25-13-12-24-21(28)18-10-11-18)26-16-19-8-4-5-9-20(19)17-27-14-6-3-7-15-27/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyXXNNIZKPCDAJSK-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.25
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927610) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927610
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC NameN-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCCC1)NCCNC(=O)C1CC1
InChIInChI=1S/C22H35N5O/c1-2-23-22(25-13-12-24-21(28)18-10-11-18)26-16-19-8-4-5-9-20(19)17-27-14-6-3-7-15-27/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyXXNNIZKPCDAJSK-UHFFFAOYSA-N
XLogP2.25
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926937
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111895642
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927987
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
N-tert-butyl-2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384871
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
N-[2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927547
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927610) is N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\Cc1ccccc1CN1CCCCC1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is XXNNIZKPCDAJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-2-23-22(25-13-12-24-21(28)18-10-11-18)26-16-19-8-4-5-9-20(19)17-27-14-6-3-7-15-27/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 385.56 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).