N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide

C14H26N2O3 — CID 171147178

IUPACN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26N2O3/c1-15(2)10-6-9-13(18)16(3)11-7-4-5-8-12(17)14(11)19/h6,9,11-12,14,17,19H,4-5,7-8,10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyYUICYNSCTIOJJJ-YRGRVCCFSA-N
MW270.37 g/mol
LogP0.23
Rot. Bonds4

About N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide

N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 171147178) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID171147178
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC NameN-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)CC=CC(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26N2O3/c1-15(2)10-6-9-13(18)16(3)11-7-4-5-8-12(17)14(11)19/h6,9,11-12,14,17,19H,4-5,7-8,10H2,1-3H3/t11-,12-,14-/m1/s1
InChIKeyYUICYNSCTIOJJJ-YRGRVCCFSA-N
XLogP0.23
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The IUPAC name of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 171147178) is N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)CC=CC(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The InChIKey is YUICYNSCTIOJJJ-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-15(2)10-6-9-13(18)16(3)11-7-4-5-8-12(17)14(11)19/h6,9,11-12,14,17,19H,4-5,7-8,10H2,1-3H3/t11-,12-,14-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide?
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 270.37 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 171147178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).