N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid

C27H41NO4 — CID 161005824

IUPACN-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)C)O2
InChIInChI=1S/C15H18O4.C12H23N/c1-8(2)14-7-12(16)11-6-10(9(3)15(17)18)4-5-13(11)19-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14H,7H2,1-3H3,(H,17,18);11-13H,1-10H2
InChIKeyTWMHMMNCOUZOCM-UHFFFAOYSA-N
MW443.63 g/mol
LogP6.11
Rot. Bonds5

About N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid

N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid (PubChem CID 161005824) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid
PubChem CID161005824
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC NameN-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.CC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)C)O2
InChIInChI=1S/C15H18O4.C12H23N/c1-8(2)14-7-12(16)11-6-10(9(3)15(17)18)4-5-13(11)19-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14H,7H2,1-3H3,(H,17,18);11-13H,1-10H2
InChIKeyTWMHMMNCOUZOCM-UHFFFAOYSA-N
XLogP6.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid (CID 161005824) is N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid is C1CCC(NC2CCCCC2)CC1.CC(C(=O)O)c1ccc2c(c1)C(=O)CC(C(C)C)O2.
What is the InChIKey of N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid?
The InChIKey is TWMHMMNCOUZOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4.C12H23N/c1-8(2)14-7-12(16)11-6-10(9(3)15(17)18)4-5-13(11)19-14;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-6,8-9,14H,7H2,1-3H3,(H,17,18);11-13H,1-10H2.
What are the key properties of N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid?
N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid has a molecular weight of 443.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;2-(4-oxo-2-propan-2-yl-2,3-dihydrochromen-6-yl)propanoic acid is sourced from PubChem (CID 161005824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).