1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea

C21H28N2O2 — CID 108881235

IUPAC1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
SMILESCc1ccc(OCCCNC(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-17(2)23(16-19-8-5-4-6-9-19)21(24)22-14-7-15-25-20-12-10-18(3)11-13-20/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,22,24)
InChIKeyCTBOAOSFMAYWKJ-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.38
Rot. Bonds8

About 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea

1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea (PubChem CID 108881235) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
PubChem CID108881235
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
SMILESCc1ccc(OCCCNC(=O)N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O2/c1-17(2)23(16-19-8-5-4-6-9-19)21(24)22-14-7-15-25-20-12-10-18(3)11-13-20/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,22,24)
InChIKeyCTBOAOSFMAYWKJ-UHFFFAOYSA-N
XLogP4.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylurea
CID 112971306
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
1-benzyl-1-propan-2-yl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974315
1-benzyl-3-[2-(2-methoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112971419
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
1-benzyl-1-methyl-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972527
1-benzyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]-1-propan-2-ylurea
CID 112975497
4-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylbutanoic acid
CID 80537936
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
N-benzyl-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132707073
1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
CID 108883218

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea?
The IUPAC name of 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea (CID 108881235) is 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea?
The canonical SMILES for 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea is Cc1ccc(OCCCNC(=O)N(Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea?
The InChIKey is CTBOAOSFMAYWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-17(2)23(16-19-8-5-4-6-9-19)21(24)22-14-7-15-25-20-12-10-18(3)11-13-20/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,22,24).
What are the key properties of 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea?
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea has a molecular weight of 340.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea is sourced from PubChem (CID 108881235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).