2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid

C18H28N2O2 — CID 66567293

IUPAC2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
SMILESCC(C)N(Cc1ccccc1)C1CCCCC1NCC(=O)O
InChIInChI=1S/C18H28N2O2/c1-14(2)20(13-15-8-4-3-5-9-15)17-11-7-6-10-16(17)19-12-18(21)22/h3-5,8-9,14,16-17,19H,6-7,10-13H2,1-2H3,(H,21,22)
InChIKeyVJMHYEPZFBROKG-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.88
Rot. Bonds7

About 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid

2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid (PubChem CID 66567293) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
PubChem CID66567293
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
SMILESCC(C)N(Cc1ccccc1)C1CCCCC1NCC(=O)O
InChIInChI=1S/C18H28N2O2/c1-14(2)20(13-15-8-4-3-5-9-15)17-11-7-6-10-16(17)19-12-18(21)22/h3-5,8-9,14,16-17,19H,6-7,10-13H2,1-2H3,(H,21,22)
InChIKeyVJMHYEPZFBROKG-UHFFFAOYSA-N
XLogP2.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-N-benzyl-1-N-methyl-2-N-propan-2-ylcyclohexane-1,2-diamine
CID 96555697
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 121226052
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117
2-[[(1R,2R)-2-[methyl(phenylmethoxycarbonyl)amino]cyclohexyl]amino]acetic acid
CID 96554081
2-[[(1R,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 96554699
2-[[(1S,2R)-2-[acetyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 96554696
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
2-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]acetic acid
CID 96885494
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
2-[[(1R,2R)-2-[acetyl(ethyl)amino]cyclohexyl]amino]acetic acid
CID 96555299
2-[[(1R,2R)-2-[acetyl(methyl)amino]cyclohexyl]amino]acetic acid
CID 96554681
N-benzyl-2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-N-propan-2-ylacetamide
CID 6591224

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid?
The IUPAC name of 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid (CID 66567293) is 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid is CC(C)N(Cc1ccccc1)C1CCCCC1NCC(=O)O.
What is the InChIKey of 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid?
The InChIKey is VJMHYEPZFBROKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14(2)20(13-15-8-4-3-5-9-15)17-11-7-6-10-16(17)19-12-18(21)22/h3-5,8-9,14,16-17,19H,6-7,10-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid?
2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 304.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 66567293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).