N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide

C14H21N3O3 — CID 108870764

IUPACN-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
SMILESCc1ccc(OCNC(=O)NCCCNC=O)c(C)c1
InChIInChI=1S/C14H21N3O3/c1-11-4-5-13(12(2)8-11)20-10-17-14(19)16-7-3-6-15-9-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyVQGRNKUUPUTDTC-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.08
Rot. Bonds8

About N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide

N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide (PubChem CID 108870764) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide.

Molecular Properties

Compound NameN-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
PubChem CID108870764
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
SMILESCc1ccc(OCNC(=O)NCCCNC=O)c(C)c1
InChIInChI=1S/C14H21N3O3/c1-11-4-5-13(12(2)8-11)20-10-17-14(19)16-7-3-6-15-9-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyVQGRNKUUPUTDTC-UHFFFAOYSA-N
XLogP1.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.08
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

1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
N-[3-[(3,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108879185
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596
N-[3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]propyl]formamide
CID 108880304
N-[3-[(2-methoxyphenoxy)methylcarbamoylamino]propyl]formamide
CID 108892277
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
N-(3-aminopropyl)-N-[(2,4-dimethylphenoxy)methylcarbamoyl]formamide
CID 108870763
1-[(2,4-dimethylphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108870672
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The IUPAC name of N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide (CID 108870764) is N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide.
What is the SMILES notation for N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The canonical SMILES for N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide is Cc1ccc(OCNC(=O)NCCCNC=O)c(C)c1.
What is the InChIKey of N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide?
The InChIKey is VQGRNKUUPUTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-11-4-5-13(12(2)8-11)20-10-17-14(19)16-7-3-6-15-9-18/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,15,18)(H2,16,17,19).
What are the key properties of N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide?
N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide has a molecular weight of 279.34 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dimethylphenoxy)methylcarbamoylamino]propyl]formamide is sourced from PubChem (CID 108870764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).