4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate

C16H15N2O4- — CID 18935952

IUPAC4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate
SMILESC=C(CCNC(=O)Nc1cccc2c(O)cccc12)C(=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10(15(20)21)8-9-17-16(22)18-13-6-2-5-12-11(13)4-3-7-14(12)19/h2-7,19H,1,8-9H2,(H,20,21)(H2,17,18,22)/p-1
InChIKeyVICSIFCXGJMULE-UHFFFAOYSA-M
MW299.31 g/mol
LogP1.36
Rot. Bonds5

About 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate

4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate (PubChem CID 18935952) has the molecular formula C16H15N2O4- and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate.

Molecular Properties

Compound Name4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate
PubChem CID18935952
Molecular FormulaC16H15N2O4-
Molecular Weight299.31 g/mol
Exact Mass299.10
IUPAC Name4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate
SMILESC=C(CCNC(=O)Nc1cccc2c(O)cccc12)C(=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10(15(20)21)8-9-17-16(22)18-13-6-2-5-12-11(13)4-3-7-14(12)19/h2-7,19H,1,8-9H2,(H,20,21)(H2,17,18,22)/p-1
InChIKeyVICSIFCXGJMULE-UHFFFAOYSA-M
XLogP1.36
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]butyl prop-2-enoate
CID 18668271
1-[2-(3-fluorophenyl)ethyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108901146
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
3-[(2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 117235776
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
1-(3-amino-3-sulfanylidenepropyl)-3-naphthalen-1-ylurea
CID 62667648
N-(5-hydroxynaphthalen-1-yl)propanamide
CID 12882754
3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
CID 62231947
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
N'-(5-hydroxynaphthalen-1-yl)-N-(2-hydroxyphenyl)oxamide
CID 108509252

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate?
The IUPAC name of 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate (CID 18935952) is 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate.
What is the SMILES notation for 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate?
The canonical SMILES for 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate is C=C(CCNC(=O)Nc1cccc2c(O)cccc12)C(=O)[O-].
What is the InChIKey of 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate?
The InChIKey is VICSIFCXGJMULE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O4/c1-10(15(20)21)8-9-17-16(22)18-13-6-2-5-12-11(13)4-3-7-14(12)19/h2-7,19H,1,8-9H2,(H,20,21)(H2,17,18,22)/p-1.
What are the key properties of 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate?
4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate has a molecular weight of 299.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxynaphthalen-1-yl)carbamoylamino]-2-methylidenebutanoate is sourced from PubChem (CID 18935952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).