N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide

C19H27N5O2 — CID 111584400

IUPACN-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C19H27N5O2/c1-14(2)17-11-16(26-24-17)13-23-19(20-3)21-10-9-18(25)22-12-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,22,25)(H2,20,21,23)
InChIKeyUHRRLZLVSVEBNI-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.17
Rot. Bonds8

About N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide

N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111584400) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111584400
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC NameN-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C19H27N5O2/c1-14(2)17-11-16(26-24-17)13-23-19(20-3)21-10-9-18(25)22-12-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,22,25)(H2,20,21,23)
InChIKeyUHRRLZLVSVEBNI-UHFFFAOYSA-N
XLogP2.17
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.17
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'}

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Related Compounds

N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111584399
N-benzyl-2-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]acetamide
CID 111585919
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111585956
N-[3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111585245
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111585301
3-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111586650
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587294
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584562
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111587580
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide (CID 111584400) is N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NCc1ccccc1)NCc1cc(C(C)C)no1.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is UHRRLZLVSVEBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14(2)17-11-16(26-24-17)13-23-19(20-3)21-10-9-18(25)22-12-15-7-5-4-6-8-15/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,22,25)(H2,20,21,23).
What are the key properties of N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 357.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111584400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).