1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C16H26IN5O2 — CID 111067239

IUPAC1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)N2CCOCC2)cc1.I
InChIInChI=1S/C16H25N5O2.HI/c1-12(2)19-16(22)20-14-5-3-13(4-6-14)11-18-15(17)21-7-9-23-10-8-21;/h3-6,12H,7-11H2,1-2H3,(H2,17,18)(H2,19,20,22);1H
InChIKeyWRESNMNDKJUHQB-UHFFFAOYSA-N
MW447.32 g/mol
LogP1.98
Rot. Bonds4

About 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111067239) has the molecular formula C16H26IN5O2 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111067239
Molecular FormulaC16H26IN5O2
Molecular Weight447.32 g/mol
Exact Mass447.11
IUPAC Name1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)N2CCOCC2)cc1.I
InChIInChI=1S/C16H25N5O2.HI/c1-12(2)19-16(22)20-14-5-3-13(4-6-14)11-18-15(17)21-7-9-23-10-8-21;/h3-6,12H,7-11H2,1-2H3,(H2,17,18)(H2,19,20,22);1H
InChIKeyWRESNMNDKJUHQB-UHFFFAOYSA-N
XLogP1.98
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
N-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040430
1-[4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111930493
methyl 4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]benzoate
CID 111024014
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
N'-[(4-tert-butylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111045453
4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040924
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044863
1-(4-morpholin-4-ylphenyl)-3-propan-2-ylurea
CID 47173524
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111067239) is 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CC(C)NC(=O)Nc1ccc(C/N=C(\N)N2CCOCC2)cc1.I.
What is the InChIKey of 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is WRESNMNDKJUHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.HI/c1-12(2)19-16(22)20-14-5-3-13(4-6-14)11-18-15(17)21-7-9-23-10-8-21;/h3-6,12H,7-11H2,1-2H3,(H2,17,18)(H2,19,20,22);1H.
What are the key properties of 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111067239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).