[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid

C14H17N3O4 — CID 88834767

IUPAC[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
SMILESC#CCOCN(C(=O)O)c1cccc(NC(=O)N(C)C)c1
InChIInChI=1S/C14H17N3O4/c1-4-8-21-10-17(14(19)20)12-7-5-6-11(9-12)15-13(18)16(2)3/h1,5-7,9H,8,10H2,2-3H3,(H,15,18)(H,19,20)
InChIKeyZJOYUGANMWNMRD-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.87
Rot. Bonds5

About [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid

[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid (PubChem CID 88834767) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid.

Molecular Properties

Compound Name[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
PubChem CID88834767
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
SMILESC#CCOCN(C(=O)O)c1cccc(NC(=O)N(C)C)c1
InChIInChI=1S/C14H17N3O4/c1-4-8-21-10-17(14(19)20)12-7-5-6-11(9-12)15-13(18)16(2)3/h1,5-7,9H,8,10H2,2-3H3,(H,15,18)(H,19,20)
InChIKeyZJOYUGANMWNMRD-UHFFFAOYSA-N
XLogP1.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
CID 88791171
1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
CID 126549731
N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 113297619
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
2-[3-(dimethylcarbamoylamino)phenyl]-N-methylacetamide
CID 54207621
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
CID 154236371
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
CID 14372424

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid?
The IUPAC name of [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid (CID 88834767) is [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid.
What is the SMILES notation for [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid?
The canonical SMILES for [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid is C#CCOCN(C(=O)O)c1cccc(NC(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid?
The InChIKey is ZJOYUGANMWNMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-8-21-10-17(14(19)20)12-7-5-6-11(9-12)15-13(18)16(2)3/h1,5-7,9H,8,10H2,2-3H3,(H,15,18)(H,19,20).
What are the key properties of [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid?
[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid has a molecular weight of 291.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid is sourced from PubChem (CID 88834767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).