3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C24H39N5O2 — CID 111325074

IUPAC3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H39N5O2/c1-25-24(26-12-8-15-29-13-4-2-3-5-14-29)28-18-20-9-6-10-21(17-20)23(30)27-19-22-11-7-16-31-22/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H,27,30)(H2,25,26,28)
InChIKeyBYTQTSJNAXFLLT-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.53
Rot. Bonds9

About 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111325074) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111325074
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H39N5O2/c1-25-24(26-12-8-15-29-13-4-2-3-5-14-29)28-18-20-9-6-10-21(17-20)23(30)27-19-22-11-7-16-31-22/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H,27,30)(H2,25,26,28)
InChIKeyBYTQTSJNAXFLLT-UHFFFAOYSA-N
XLogP2.53
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111947135
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111947134
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111325467
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111883134
3-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111358759
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111325211
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111325074) is 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is C/N=C(/NCCCN1CCCCCC1)NCc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is BYTQTSJNAXFLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-25-24(26-12-8-15-29-13-4-2-3-5-14-29)28-18-20-9-6-10-21(17-20)23(30)27-19-22-11-7-16-31-22/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H,27,30)(H2,25,26,28).
What are the key properties of 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 429.61 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111325074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).