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

C22H33IN6O3 — CID 109430290

IUPACN-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CCN2CCOCC2)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C22H32N6O3.HI/c1-16-17(2)31-21(26-16)15-25-22(23-3)24-14-18-5-4-6-19(13-18)27-20(29)7-8-28-9-11-30-12-10-28;/h4-6,13H,7-12,14-15H2,1-3H3,(H,27,29)(H2,23,24,25);1H
InChIKeyNPQLHMSBNWQKIB-UHFFFAOYSA-N
MW556.45 g/mol
LogP2.44
Rot. Bonds8

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

N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 109430290) has the molecular formula C22H33IN6O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
PubChem CID109430290
Molecular FormulaC22H33IN6O3
Molecular Weight556.45 g/mol
Exact Mass556.17
IUPAC NameN-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)CCN2CCOCC2)c1)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C22H32N6O3.HI/c1-16-17(2)31-21(26-16)15-25-22(23-3)24-14-18-5-4-6-19(13-18)27-20(29)7-8-28-9-11-30-12-10-28;/h4-6,13H,7-12,14-15H2,1-3H3,(H,27,29)(H2,23,24,25);1H
InChIKeyNPQLHMSBNWQKIB-UHFFFAOYSA-N
XLogP2.44
TPSA104.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111000690
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111957414
N-[3-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111890435
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111262239
N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111349634
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109430198
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55886714
3-morpholin-4-yl-N-[3-[[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]methyl]phenyl]propanamide
CID 55946576
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022
N-[3-[[[2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 55887472

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 109430290) is N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)CCN2CCOCC2)c1)NCc1nc(C)c(C)o1.I.
What is the InChIKey of N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The InChIKey is NPQLHMSBNWQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3.HI/c1-16-17(2)31-21(26-16)15-25-22(23-3)24-14-18-5-4-6-19(13-18)27-20(29)7-8-28-9-11-30-12-10-28;/h4-6,13H,7-12,14-15H2,1-3H3,(H,27,29)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 109430290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).