1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea

C19H27F2N3O — CID 166370121

IUPAC1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea
SMILESCN1CCCC(NC(=O)NCCC2CCC(F)(F)C2)c2ccccc21
InChIInChI=1S/C19H27F2N3O/c1-24-12-4-6-16(15-5-2-3-7-17(15)24)23-18(25)22-11-9-14-8-10-19(20,21)13-14/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H2,22,23,25)
InChIKeyWUQNQUDRBQMRAF-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.08
Rot. Bonds4

About 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea

1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea (PubChem CID 166370121) has the molecular formula C19H27F2N3O and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea.

Molecular Properties

Compound Name1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea
PubChem CID166370121
Molecular FormulaC19H27F2N3O
Molecular Weight351.44 g/mol
Exact Mass351.21
IUPAC Name1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea
SMILESCN1CCCC(NC(=O)NCCC2CCC(F)(F)C2)c2ccccc21
InChIInChI=1S/C19H27F2N3O/c1-24-12-4-6-16(15-5-2-3-7-17(15)24)23-18(25)22-11-9-14-8-10-19(20,21)13-14/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H2,22,23,25)
InChIKeyWUQNQUDRBQMRAF-UHFFFAOYSA-N
XLogP4.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)urea
CID 110750894
2-methyl-3-[methyl-[(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)carbamoyl]amino]propanoic acid
CID 122016764
N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)propanamide
CID 110751361
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 110933487
2-(2-chlorophenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110751426
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 154786599
1-(3-chlorophenyl)-3-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)urea
CID 110750893
benzyl N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)carbamate
CID 110751410
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
2-(4-methoxyphenyl)-N-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetamide
CID 110751393
1-(4-chloro-2,3-dihydro-1H-inden-1-yl)-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 56800336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea?
The IUPAC name of 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea (CID 166370121) is 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea.
What is the SMILES notation for 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea?
The canonical SMILES for 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea is CN1CCCC(NC(=O)NCCC2CCC(F)(F)C2)c2ccccc21.
What is the InChIKey of 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea?
The InChIKey is WUQNQUDRBQMRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O/c1-24-12-4-6-16(15-5-2-3-7-17(15)24)23-18(25)22-11-9-14-8-10-19(20,21)13-14/h2-3,5,7,14,16H,4,6,8-13H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea?
1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea has a molecular weight of 351.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorocyclopentyl)ethyl]-3-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl)urea is sourced from PubChem (CID 166370121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).