cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide

C17H23ClN2O4 — CID 125134984

IUPACcis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
SMILESN[C@@H]1CCC[C@H](C(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H23ClN2O4/c18-13-7-11(8-15-16(13)24-5-4-23-15)14(21)9-20-17(22)10-2-1-3-12(19)6-10/h7-8,10,12,14,21H,1-6,9,19H2,(H,20,22)/t10-,12+,14-/m0/s1
InChIKeyGHNCSOICMXCZGH-SUHUHFCYSA-N
MW354.83 g/mol
LogP1.78
Rot. Bonds4

About cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide (PubChem CID 125134984) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
PubChem CID125134984
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Namecis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide
SMILESN[C@@H]1CCC[C@H](C(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H23ClN2O4/c18-13-7-11(8-15-16(13)24-5-4-23-15)14(21)9-20-17(22)10-2-1-3-12(19)6-10/h7-8,10,12,14,21H,1-6,9,19H2,(H,20,22)/t10-,12+,14-/m0/s1
InChIKeyGHNCSOICMXCZGH-SUHUHFCYSA-N
XLogP1.78
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide (CID 125134984) is cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide is N[C@@H]1CCC[C@H](C(=O)NC[C@H](O)c2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide?
The InChIKey is GHNCSOICMXCZGH-SUHUHFCYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c18-13-7-11(8-15-16(13)24-5-4-23-15)14(21)9-20-17(22)10-2-1-3-12(19)6-10/h7-8,10,12,14,21H,1-6,9,19H2,(H,20,22)/t10-,12+,14-/m0/s1.
What are the key properties of cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide has a molecular weight of 354.83 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-amino-N-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 125134984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).