1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

C16H18N2O3 — CID 106222794

IUPAC1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESC#CCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-3-4-11-17-15(21)18-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h1,5-8H,3-4,9-11H2,(H,19,20)(H2,17,18,21)
InChIKeyXDRPUTJXKCCLIW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid

1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 106222794) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID106222794
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESC#CCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-3-4-11-17-15(21)18-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h1,5-8H,3-4,9-11H2,(H,19,20)(H2,17,18,21)
InChIKeyXDRPUTJXKCCLIW-UHFFFAOYSA-N
XLogP2.34
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylsulfanylpropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115914169
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
1-(3,4-dichlorophenyl)-3-hex-5-ynylurea
CID 103757513
1-(3,5-dichlorophenyl)-3-pent-4-ynylurea
CID 103709982
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
1-[4-(cyclopropylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557949
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
5-(pent-4-ynylcarbamoylamino)pyridine-3-carboxylic acid
CID 106222767

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid (CID 106222794) is 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is C#CCCCNC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XDRPUTJXKCCLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-3-4-11-17-15(21)18-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h1,5-8H,3-4,9-11H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pent-4-ynylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106222794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).