N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide

C18H28N4O2 — CID 111136917

IUPACN-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-2-19-18(22-14-16-9-6-12-24-16)20-11-10-17(23)21-13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyXSBPNFLGIJEEGV-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.43
Rot. Bonds8

About N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide

N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide (PubChem CID 111136917) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
PubChem CID111136917
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)NCc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-2-19-18(22-14-16-9-6-12-24-16)20-11-10-17(23)21-13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,23)(H2,19,20,22)
InChIKeyXSBPNFLGIJEEGV-UHFFFAOYSA-N
XLogP1.43
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.43
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-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111137163
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3-phenylpropyl)guanidine
CID 111137405
N-[3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111139672
1-(3-benzylsulfonylpropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111136713
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 111137437
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
N-[(2-bromophenyl)methyl]-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111760886
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136804
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161
1-ethyl-2-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111138957

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide (CID 111136917) is N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC1CCCO1)NCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide?
The InChIKey is XSBPNFLGIJEEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-2-19-18(22-14-16-9-6-12-24-16)20-11-10-17(23)21-13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3,(H,21,23)(H2,19,20,22).
What are the key properties of N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide has a molecular weight of 332.45 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111136917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).