1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea

C14H22ClN3O3 — CID 118285373

IUPAC1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea
SMILESCC(C)C(Cc1ccc(Cl)c(OCCO)c1)N(N)C(N)=O
InChIInChI=1S/C14H22ClN3O3/c1-9(2)12(18(17)14(16)20)7-10-3-4-11(15)13(8-10)21-6-5-19/h3-4,8-9,12,19H,5-7,17H2,1-2H3,(H2,16,20)
InChIKeyOWESEQLXSIUTOT-UHFFFAOYSA-N
MW315.80 g/mol
LogP1.53
Rot. Bonds7

About 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea

1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea (PubChem CID 118285373) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea
PubChem CID118285373
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea
SMILESCC(C)C(Cc1ccc(Cl)c(OCCO)c1)N(N)C(N)=O
InChIInChI=1S/C14H22ClN3O3/c1-9(2)12(18(17)14(16)20)7-10-3-4-11(15)13(8-10)21-6-5-19/h3-4,8-9,12,19H,5-7,17H2,1-2H3,(H2,16,20)
InChIKeyOWESEQLXSIUTOT-UHFFFAOYSA-N
XLogP1.53
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421
1-amino-1-[1-(3,4-diethoxyphenyl)propan-2-yl]urea
CID 118285034
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
2-bromo-1-(4-chloro-3-methoxyphenyl)-4-methylpentan-3-one
CID 107623239
4-[4-(2-aminopropyl)-2-chlorophenoxy]-N-methylbutanamide
CID 63890599
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-(2,4,5-trichlorophenoxy)ethanol
CID 87745106
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea?
The IUPAC name of 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea (CID 118285373) is 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea is CC(C)C(Cc1ccc(Cl)c(OCCO)c1)N(N)C(N)=O.
What is the InChIKey of 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea?
The InChIKey is OWESEQLXSIUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3/c1-9(2)12(18(17)14(16)20)7-10-3-4-11(15)13(8-10)21-6-5-19/h3-4,8-9,12,19H,5-7,17H2,1-2H3,(H2,16,20).
What are the key properties of 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea?
1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea has a molecular weight of 315.80 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[1-[4-chloro-3-(2-hydroxyethoxy)phenyl]-3-methylbutan-2-yl]urea is sourced from PubChem (CID 118285373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).