N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide

C21H30N2O4 — CID 171147100

IUPACN-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(C=CCN1CCOCC1)N[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H30N2O4/c24-20(11-6-12-23-13-15-26-16-14-23)22-18-9-4-5-10-19(21(18)25)27-17-7-2-1-3-8-17/h1-3,6-8,11,18-19,21,25H,4-5,9-10,12-16H2,(H,22,24)/t18-,19-,21-/m1/s1
InChIKeyNUILNMWOACKFTD-SFHLNBCPSA-N
MW374.48 g/mol
LogP1.74
Rot. Bonds6

About N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide

N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 171147100) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide
PubChem CID171147100
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide
SMILESO=C(C=CCN1CCOCC1)N[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C21H30N2O4/c24-20(11-6-12-23-13-15-26-16-14-23)22-18-9-4-5-10-19(21(18)25)27-17-7-2-1-3-8-17/h1-3,6-8,11,18-19,21,25H,4-5,9-10,12-16H2,(H,22,24)/t18-,19-,21-/m1/s1
InChIKeyNUILNMWOACKFTD-SFHLNBCPSA-N
XLogP1.74
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide (CID 171147100) is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide is O=C(C=CCN1CCOCC1)N[C@@H]1CCCC[C@@H](Oc2ccccc2)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is NUILNMWOACKFTD-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20(11-6-12-23-13-15-26-16-14-23)22-18-9-4-5-10-19(21(18)25)27-17-7-2-1-3-8-17/h1-3,6-8,11,18-19,21,25H,4-5,9-10,12-16H2,(H,22,24)/t18-,19-,21-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide?
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 374.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 171147100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).