N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide

C20H32N4O2 — CID 109381520

IUPACN-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)N(C)CC2CCOC2)cc1
InChIInChI=1S/C20H32N4O2/c1-4-5-11-22-19(25)18-8-6-16(7-9-18)13-23-20(21-2)24(3)14-17-10-12-26-15-17/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyJHISDOAYUMUFNO-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.26
Rot. Bonds8

About N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide

N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 109381520) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID109381520
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)N(C)CC2CCOC2)cc1
InChIInChI=1S/C20H32N4O2/c1-4-5-11-22-19(25)18-8-6-16(7-9-18)13-23-20(21-2)24(3)14-17-10-12-26-15-17/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyJHISDOAYUMUFNO-UHFFFAOYSA-N
XLogP2.26
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
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'}

Analyze N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279
1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384614
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109385399
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
1,2-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381464
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383249
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[4-(2-methoxyethoxy)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386597

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide (CID 109381520) is N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide is CCCCNC(=O)c1ccc(CN/C(=N/C)N(C)CC2CCOC2)cc1.
What is the InChIKey of N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is JHISDOAYUMUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-5-11-22-19(25)18-8-6-16(7-9-18)13-23-20(21-2)24(3)14-17-10-12-26-15-17/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide?
N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 360.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 109381520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).