1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea

C18H30N2O2 — CID 108883218

IUPAC1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C18H30N2O2/c1-15(2)13-20(14-16(3)4)18(21)19-11-8-12-22-17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,19,21)
InChIKeyMRBHPDUKOLRVJM-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.78
Rot. Bonds9

About 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea

1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea (PubChem CID 108883218) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
PubChem CID108883218
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C18H30N2O2/c1-15(2)13-20(14-16(3)4)18(21)19-11-8-12-22-17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,19,21)
InChIKeyMRBHPDUKOLRVJM-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.78
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

1,1-bis(2-methylpropyl)-3-(2-phenoxyethyl)urea
CID 108887104
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
3-(3-methoxypropyl)-1,1-bis(2-methylpropyl)urea
CID 60546714
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-3-phenoxypropanamide
CID 113052545
2-[2-methylpropyl(4-phenoxybutanoyl)amino]acetic acid
CID 62033173
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
N-(3-phenoxypropyl)-2-(propan-2-ylamino)acetamide
CID 62378949
1-benzyl-3-[3-(4-methylphenoxy)propyl]-1-propan-2-ylurea
CID 108881235
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
N-(3-methylbutyl)-2-phenoxyacetamide
CID 2905656

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea (CID 108883218) is 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea is CC(C)CN(CC(C)C)C(=O)NCCCOc1ccccc1.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea?
The InChIKey is MRBHPDUKOLRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-15(2)13-20(14-16(3)4)18(21)19-11-8-12-22-17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3,(H,19,21).
What are the key properties of 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea?
1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea has a molecular weight of 306.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 108883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).