4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid

C18H32N2O2 — CID 122030252

IUPAC4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCN(CC=C)C(CNC1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C18H32N2O2/c1-5-11-20(12-6-2)17(14(3)4)13-19-16-9-7-15(8-10-16)18(21)22/h5-6,14-17,19H,1-2,7-13H2,3-4H3,(H,21,22)
InChIKeyLTEDAWLOKBLHHH-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.92
Rot. Bonds10

About 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid

4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122030252) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122030252
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCN(CC=C)C(CNC1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C18H32N2O2/c1-5-11-20(12-6-2)17(14(3)4)13-19-16-9-7-15(8-10-16)18(21)22/h5-6,14-17,19H,1-2,7-13H2,3-4H3,(H,21,22)
InChIKeyLTEDAWLOKBLHHH-UHFFFAOYSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60808417
1-N-cyclopropyl-2-methyl-3-N,3-N-bis(prop-2-enyl)butane-1,3-diamine
CID 79413811
cis-(1R,3S)-3-(2-prop-2-enoxypropylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 114265030
4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
CID 63931576
1-N-cyclopropyl-3-N,3-N-bis(prop-2-enyl)butane-1,3-diamine
CID 62439541
4-(hept-6-enylamino)cyclohexane-1-carboxylic acid
CID 107007791
4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]cyclohexane-1-carboxylic acid
CID 60809879
4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
CID 60808261
4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 60809074
4-[(2-hydroxy-2,3-dimethylbutyl)amino]cyclohexane-1-carboxylic acid
CID 114494786
cis-(1R,3S)-3-[[ethyl(prop-2-enyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319921
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110919769

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid (CID 122030252) is 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid is C=CCN(CC=C)C(CNC1CCC(C(=O)O)CC1)C(C)C.
What is the InChIKey of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LTEDAWLOKBLHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-5-11-20(12-6-2)17(14(3)4)13-19-16-9-7-15(8-10-16)18(21)22/h5-6,14-17,19H,1-2,7-13H2,3-4H3,(H,21,22).
What are the key properties of 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 308.47 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[bis(prop-2-enyl)amino]-3-methylbutyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).