3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C23H36N4O2 — CID 111947135

IUPAC3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(\NCCCC1CCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H36N4O2/c1-24-23(25-13-5-10-18-7-2-3-8-18)27-16-19-9-4-11-20(15-19)22(28)26-17-21-12-6-14-29-21/h4,9,11,15,18,21H,2-3,5-8,10,12-14,16-17H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyTXRSYJRMKFQYFW-UHFFFAOYSA-N
MW400.57 g/mol
LogP3.23
Rot. Bonds9

About 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111947135) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111947135
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(\NCCCC1CCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C23H36N4O2/c1-24-23(25-13-5-10-18-7-2-3-8-18)27-16-19-9-4-11-20(15-19)22(28)26-17-21-12-6-14-29-21/h4,9,11,15,18,21H,2-3,5-8,10,12-14,16-17H2,1H3,(H,26,28)(H2,24,25,27)
InChIKeyTXRSYJRMKFQYFW-UHFFFAOYSA-N
XLogP3.23
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.23
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

3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111947134
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068
3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111358759
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111883134
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139977
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111947135) is 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is C/N=C(\NCCCC1CCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is TXRSYJRMKFQYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-24-23(25-13-5-10-18-7-2-3-8-18)27-16-19-9-4-11-20(15-19)22(28)26-17-21-12-6-14-29-21/h4,9,11,15,18,21H,2-3,5-8,10,12-14,16-17H2,1H3,(H,26,28)(H2,24,25,27).
What are the key properties of 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 400.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).