3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea

C16H27N3O2 — CID 83107943

IUPAC3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc(CCC(C)NCCNC(=O)N(C)C)cc1
InChIInChI=1S/C16H27N3O2/c1-13(17-11-12-18-16(20)19(2)3)5-6-14-7-9-15(21-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,18,20)
InChIKeyLIETWJQZGVDMIW-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.88
Rot. Bonds8

About 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea

3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea (PubChem CID 83107943) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea
PubChem CID83107943
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea
SMILESCOc1ccc(CCC(C)NCCNC(=O)N(C)C)cc1
InChIInChI=1S/C16H27N3O2/c1-13(17-11-12-18-16(20)19(2)3)5-6-14-7-9-15(21-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,18,20)
InChIKeyLIETWJQZGVDMIW-UHFFFAOYSA-N
XLogP1.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methoxyphenyl)butan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 43754790
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
3-[2-[1-(2,5-dimethoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83112283
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
1-[2-(4-methoxyphenyl)ethyl]-1-methyl-3-(3-methylbutyl)urea
CID 110307112
4-(4-methoxyphenyl)-N-(3-methylsulfinylpropyl)butan-2-amine
CID 115720927
N-[2-(4-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43178052
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 51935182
1-N-[4-(4-methoxyphenyl)butan-2-yl]-4-N,4-N-dimethylpiperazine-1,4-dicarboxamide
CID 86855169
methyl 3-[2-(4-methoxyphenyl)ethylamino]butanoate
CID 43536651
2-amino-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 119288095

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea (CID 83107943) is 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea is COc1ccc(CCC(C)NCCNC(=O)N(C)C)cc1.
What is the InChIKey of 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea?
The InChIKey is LIETWJQZGVDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(17-11-12-18-16(20)19(2)3)5-6-14-7-9-15(21-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,18,20).
What are the key properties of 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea?
3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea has a molecular weight of 293.41 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83107943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).