1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea

C18H31N3O3 — CID 129396086

IUPAC1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O3/c1-5-6-11-19-17(23)21-14-7-9-16(10-8-14)24-13-15(22)12-20-18(2,3)4/h7-10,15,20,22H,5-6,11-13H2,1-4H3,(H2,19,21,23)/t15-/m1/s1
InChIKeyKLVPLQCZHUFECK-OAHLLOKOSA-N
MW337.46 g/mol
LogP2.74
Rot. Bonds9

About 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea

1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea (PubChem CID 129396086) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
PubChem CID129396086
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O3/c1-5-6-11-19-17(23)21-14-7-9-16(10-8-14)24-13-15(22)12-20-18(2,3)4/h7-10,15,20,22H,5-6,11-13H2,1-4H3,(H2,19,21,23)/t15-/m1/s1
InChIKeyKLVPLQCZHUFECK-OAHLLOKOSA-N
XLogP2.74
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-propylurea
CID 129396080
1-(4-butoxyphenyl)-3-(3-hydroxy-4,4-dimethylpentyl)urea
CID 90523657
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
1-cyclohexyl-3-[4-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]urea
CID 102207671
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea (CID 129396086) is 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea is CCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)cc1.
What is the InChIKey of 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea?
The InChIKey is KLVPLQCZHUFECK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-5-6-11-19-17(23)21-14-7-9-16(10-8-14)24-13-15(22)12-20-18(2,3)4/h7-10,15,20,22H,5-6,11-13H2,1-4H3,(H2,19,21,23)/t15-/m1/s1.
What are the key properties of 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea?
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea has a molecular weight of 337.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea is sourced from PubChem (CID 129396086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).