1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

C16H22ClN5O2 — CID 126428867

IUPAC1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1nc([C@@H](C)NC(=O)N(C)CCCOc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H22ClN5O2/c1-11(15-19-12(2)20-21-15)18-16(23)22(3)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)(H,19,20,21)/t11-/m1/s1
InChIKeyOJYWBHVXWOFTDH-LLVKDONJSA-N
MW351.84 g/mol
LogP2.94
Rot. Bonds7

About 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea

1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 126428867) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID126428867
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1nc([C@@H](C)NC(=O)N(C)CCCOc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C16H22ClN5O2/c1-11(15-19-12(2)20-21-15)18-16(23)22(3)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)(H,19,20,21)/t11-/m1/s1
InChIKeyOJYWBHVXWOFTDH-LLVKDONJSA-N
XLogP2.94
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 119068006
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-methyl-3-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea
CID 119072066
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587
1-butyl-3-[1-(4-chlorophenoxy)ethyl]-1-methylurea
CID 108879927
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
1-methyl-3-[1-(5-methylfuran-2-yl)ethyl]-1-[2-(4-methylphenoxy)ethyl]urea
CID 87000120
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
1-amino-N-[3-(4-chlorophenoxy)propyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119739903
2-chloro-N-[1-[3-(4-fluorophenoxy)propyl-methylamino]-1-oxopropan-2-yl]benzamide
CID 46435034
(2S)-2-amino-N-[3-(4-chlorophenoxy)propyl]-3-(4-methoxyphenyl)-N-methylpropanamide;hydrochloride
CID 154912325
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 47067363

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea (CID 126428867) is 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is Cc1nc([C@@H](C)NC(=O)N(C)CCCOc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is OJYWBHVXWOFTDH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-11(15-19-12(2)20-21-15)18-16(23)22(3)9-4-10-24-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,18,23)(H,19,20,21)/t11-/m1/s1.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea?
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 351.84 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 126428867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).