2-[(3-cyanophenyl)carbamoylamino]hexanoic acid

C14H17N3O3 — CID 43469991

IUPAC2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-3-7-12(13(18)19)17-14(20)16-11-6-4-5-10(8-11)9-15/h4-6,8,12H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOLCOUHHCHLOQQD-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.32
Rot. Bonds6

About 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid

2-[(3-cyanophenyl)carbamoylamino]hexanoic acid (PubChem CID 43469991) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
PubChem CID43469991
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C14H17N3O3/c1-2-3-7-12(13(18)19)17-14(20)16-11-6-4-5-10(8-11)9-15/h4-6,8,12H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyOLCOUHHCHLOQQD-UHFFFAOYSA-N
XLogP2.32
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478436
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid (CID 43469991) is 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid is CCCCC(NC(=O)Nc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid?
The InChIKey is OLCOUHHCHLOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-3-7-12(13(18)19)17-14(20)16-11-6-4-5-10(8-11)9-15/h4-6,8,12H,2-3,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid?
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 43469991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).