3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea

C16H25ClN2O2 — CID 86999313

IUPAC3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
SMILESCCCCOCCCNC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-3-4-10-21-11-6-9-18-16(20)19(2)13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,18,20)
InChIKeyUSAMRNBEVGPVAM-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.69
Rot. Bonds9

About 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea

3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea (PubChem CID 86999313) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
PubChem CID86999313
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea
SMILESCCCCOCCCNC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-3-4-10-21-11-6-9-18-16(20)19(2)13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,18,20)
InChIKeyUSAMRNBEVGPVAM-UHFFFAOYSA-N
XLogP3.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.69
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-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-1-methylurea
CID 47127829
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
CID 108898647
2-[[[(3-chlorophenyl)methyl-methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305624
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
2-[[butylamino-[(3-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111305243
1-butyl-3-[(3-chlorophenyl)methyl]-1-methylurea
CID 110301221
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-1-methylurea
CID 119064750
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108837222
N-[(3-chlorophenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60687586
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea (CID 86999313) is 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea is CCCCOCCCNC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea?
The InChIKey is USAMRNBEVGPVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-3-4-10-21-11-6-9-18-16(20)19(2)13-14-7-5-8-15(17)12-14/h5,7-8,12H,3-4,6,9-11,13H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea?
3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea has a molecular weight of 312.84 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropyl)-1-[(3-chlorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 86999313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).