N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

C19H27N5O2 — CID 109428467

IUPACN-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1
InChIInChI=1S/C19H27N5O2/c1-5-6-17(25)24-16-9-7-15(8-10-16)11-21-19(20-4)22-12-18-23-13(2)14(3)26-18/h7-10H,5-6,11-12H2,1-4H3,(H,24,25)(H2,20,21,22)
InChIKeyKDPAOTUEAZRJID-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.90
Rot. Bonds7

About N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 109428467) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID109428467
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1
InChIInChI=1S/C19H27N5O2/c1-5-6-17(25)24-16-9-7-15(8-10-16)11-21-19(20-4)22-12-18-23-13(2)14(3)26-18/h7-10H,5-6,11-12H2,1-4H3,(H,24,25)(H2,20,21,22)
InChIKeyKDPAOTUEAZRJID-UHFFFAOYSA-N
XLogP2.90
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide 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

methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 109430769
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111900851
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111130813
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 109430548
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
3-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 109431233
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205
3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109431793
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 109430290

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 109428467) is N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCc2nc(C)c(C)o2)cc1.
What is the InChIKey of N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is KDPAOTUEAZRJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-6-17(25)24-16-9-7-15(8-10-16)11-21-19(20-4)22-12-18-23-13(2)14(3)26-18/h7-10H,5-6,11-12H2,1-4H3,(H,24,25)(H2,20,21,22).
What are the key properties of N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 357.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 109428467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).