N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide

C15H23N3O3 — CID 108880304

IUPACN-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
SMILESCc1ccc(C)c(OCNC(=O)NCCCNC=O)c1C
InChIInChI=1S/C15H23N3O3/c1-11-5-6-12(2)14(13(11)3)21-10-18-15(20)17-8-4-7-16-9-19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyDHRWVUSHWWEJHE-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.38
Rot. Bonds8

About N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide

N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide (PubChem CID 108880304) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
PubChem CID108880304
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
SMILESCc1ccc(C)c(OCNC(=O)NCCCNC=O)c1C
InChIInChI=1S/C15H23N3O3/c1-11-5-6-12(2)14(13(11)3)21-10-18-15(20)17-8-4-7-16-9-19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,19)(H2,17,18,20)
InChIKeyDHRWVUSHWWEJHE-UHFFFAOYSA-N
XLogP1.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108870764
N-[3-[(2-methoxyphenoxy)methylcarbamoylamino]propyl]formamide
CID 108892277
1-(2-phenylethyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880131
1-[2-(4-methylphenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880426
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-[(4-methoxyphenyl)methyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880146
1-(2-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The IUPAC name of N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide (CID 108880304) is N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide.
What is the SMILES notation for N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The canonical SMILES for N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide is Cc1ccc(C)c(OCNC(=O)NCCCNC=O)c1C.
What is the InChIKey of N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The InChIKey is DHRWVUSHWWEJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11-5-6-12(2)14(13(11)3)21-10-18-15(20)17-8-4-7-16-9-19/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,19)(H2,17,18,20).
What are the key properties of N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide?
N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide has a molecular weight of 293.37 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide is sourced from PubChem (CID 108880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).