3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

C19H28FN3O — CID 98894447

IUPAC3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCc1c(F)cccc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2
InChIInChI=1S/C19H28FN3O/c1-14-15(5-4-6-17(14)20)13-23-9-7-19(8-10-23)11-16(12-19)21-18(24)22(2)3/h4-6,16H,7-13H2,1-3H3,(H,21,24)
InChIKeyDNMDCNBATCAFIB-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.15
Rot. Bonds3

About 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (PubChem CID 98894447) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
PubChem CID98894447
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCc1c(F)cccc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2
InChIInChI=1S/C19H28FN3O/c1-14-15(5-4-6-17(14)20)13-23-9-7-19(8-10-23)11-16(12-19)21-18(24)22(2)3/h4-6,16H,7-13H2,1-3H3,(H,21,24)
InChIKeyDNMDCNBATCAFIB-UHFFFAOYSA-N
XLogP3.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
CID 98894910
1,1-dimethyl-3-[7-(thiophen-3-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]urea
CID 98897633
1,1-dimethyl-3-[7-(1-methyl-6-oxopyridine-2-carbonyl)-7-azaspiro[3.5]nonan-2-yl]urea
CID 131687128
2-fluoroethyl N-[7-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155875064
1,1-dimethyl-3-[6-[(3-methylimidazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]urea
CID 98895938
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
cyclopentyl N-[7-[(2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155875065
1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-amine
CID 11368047
propan-2-yl N-[7-[(2,4-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 155874905
(5R,9S)-2-[(2-fluorophenyl)methyl]-N,N-dimethyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897057
4-anilino-1-[(2-fluorophenyl)methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 155879946
2-methylpropyl N-[7-[(2,5-difluorophenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864667

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (CID 98894447) is 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is Cc1c(F)cccc1CN1CCC2(CC1)CC(NC(=O)N(C)C)C2.
What is the InChIKey of 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The InChIKey is DNMDCNBATCAFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-14-15(5-4-6-17(14)20)13-23-9-7-19(8-10-23)11-16(12-19)21-18(24)22(2)3/h4-6,16H,7-13H2,1-3H3,(H,21,24).
What are the key properties of 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea has a molecular weight of 333.45 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-fluoro-2-methylphenyl)methyl]-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 98894447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).