2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid

C14H19N3O3 — CID 43235041

IUPAC2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESN#CCN(CC#N)C(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H19N3O3/c15-6-8-17(9-7-16)12(18)10-14(11-13(19)20)4-2-1-3-5-14/h1-5,8-11H2,(H,19,20)
InChIKeyDJKYAQKVVMRWON-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds6

About 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 43235041) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID43235041
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESN#CCN(CC#N)C(=O)CC1(CC(=O)O)CCCCC1
InChIInChI=1S/C14H19N3O3/c15-6-8-17(9-7-16)12(18)10-14(11-13(19)20)4-2-1-3-5-14/h1-5,8-11H2,(H,19,20)
InChIKeyDJKYAQKVVMRWON-UHFFFAOYSA-N
XLogP1.68
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[ethyl(propyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 43804933
N,N-bis(cyanomethyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65240429
2-[1-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 43804931
2-[1-[2-[butyl(ethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 43235018
2-(1-aminocyclobutyl)-N,N-bis(cyanomethyl)acetamide
CID 79852041
2-[1-[2-[ethyl(2-methylpropyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071684
2-[1-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 60662255
2-[1-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 43804995
2-[1-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071131
2-[1-[2-[cyclopropylmethyl(ethyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 63956962
2-[1-[2-[(2-methoxy-2-oxoethyl)-propylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61070380
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid (CID 43235041) is 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid is N#CCN(CC#N)C(=O)CC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is DJKYAQKVVMRWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-6-8-17(9-7-16)12(18)10-14(11-13(19)20)4-2-1-3-5-14/h1-5,8-11H2,(H,19,20).
What are the key properties of 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[bis(cyanomethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 43235041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).