N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

C22H36N4O3 — CID 111646232

IUPACN-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1
InChIInChI=1S/C22H36N4O3/c1-4-17(2)26-21(27)20-8-5-7-18(13-20)14-25-22(23-3)24-10-6-11-28-15-19-9-12-29-16-19/h5,7-8,13,17,19H,4,6,9-12,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyWJKVYXOENYDFMY-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.32
Rot. Bonds11

About N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111646232) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111646232
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1
InChIInChI=1S/C22H36N4O3/c1-4-17(2)26-21(27)20-8-5-7-18(13-20)14-25-22(23-3)24-10-6-11-28-15-19-9-12-29-16-19/h5,7-8,13,17,19H,4,6,9-12,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyWJKVYXOENYDFMY-UHFFFAOYSA-N
XLogP2.32
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.32
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'}

Analyze N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]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-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111645608
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111642389
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111645306
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111642015
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645263
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648285
N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111646675
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
N-butan-2-yl-3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276670

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (CID 111646232) is N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is WJKVYXOENYDFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-4-17(2)26-21(27)20-8-5-7-18(13-20)14-25-22(23-3)24-10-6-11-28-15-19-9-12-29-16-19/h5,7-8,13,17,19H,4,6,9-12,14-16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 404.56 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111646232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).