1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea

C13H20FN3O — CID 80696545

IUPAC1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
SMILESCCCCC(CN)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-2-3-6-12(9-15)17-13(18)16-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H2,16,17,18)
InChIKeyLQGNNLDXMLDBRT-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.46
Rot. Bonds6

About 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea

1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea (PubChem CID 80696545) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
PubChem CID80696545
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
SMILESCCCCC(CN)NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H20FN3O/c1-2-3-6-12(9-15)17-13(18)16-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H2,16,17,18)
InChIKeyLQGNNLDXMLDBRT-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-aminohexan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 80697374
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1-(3-aminophenyl)-3-octan-4-ylurea
CID 106026333
ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
N-(1-aminohexan-2-yl)-3-(cyclopropylcarbamoylamino)benzamide;hydrochloride
CID 119668693
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
N-(1-aminohexan-2-yl)-2,4-difluorobenzamide
CID 80698461
N-[(2S)-2-ethylhexyl]-N'-(3-fluorophenyl)oxamide
CID 2291432
N-(1-aminohexan-2-yl)-1-(3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119664783
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
2-(2-ethylhexylamino)-N-(3-fluorophenyl)acetamide
CID 103601437
1-(3-fluorophenyl)-3-(2-hydroxypentyl)urea
CID 111119363

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea (CID 80696545) is 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea is CCCCC(CN)NC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea?
The InChIKey is LQGNNLDXMLDBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-2-3-6-12(9-15)17-13(18)16-11-7-4-5-10(14)8-11/h4-5,7-8,12H,2-3,6,9,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea?
1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea has a molecular weight of 253.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 80696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).