1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C21H33N5O — CID 111733027

IUPAC1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H33N5O/c1-16(2)24-20(27)25-18-8-6-17(7-9-18)14-23-19(22-3)26-13-12-21(15-26)10-4-5-11-21/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23)(H2,24,25,27)
InChIKeyKARAOHOUPBLJBJ-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111733027) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111733027
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC2(CCCC2)C1
InChIInChI=1S/C21H33N5O/c1-16(2)24-20(27)25-18-8-6-17(7-9-18)14-23-19(22-3)26-13-12-21(15-26)10-4-5-11-21/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23)(H2,24,25,27)
InChIKeyKARAOHOUPBLJBJ-UHFFFAOYSA-N
XLogP3.56
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732747
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 111744424
4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111733382
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
1-[4-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110961673
1-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109444190
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
ethyl 1-[N'-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156247
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733218
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
N-[[4-(2-methoxyethylamino)phenyl]methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745094
N-[(4-cyanophenyl)methyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733844

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111733027) is 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(\NCc1ccc(NC(=O)NC(C)C)cc1)N1CCC2(CCCC2)C1.
What is the InChIKey of 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is KARAOHOUPBLJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-16(2)24-20(27)25-18-8-6-17(7-9-18)14-23-19(22-3)26-13-12-21(15-26)10-4-5-11-21/h6-9,16H,4-5,10-15H2,1-3H3,(H,22,23)(H2,24,25,27).
What are the key properties of 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 371.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[C-(2-azaspiro[4.4]nonan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111733027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).