(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide

C18H24N2O5 — CID 101392066

IUPAC(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)N[C@@H]1CC[C@@H](OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H24N2O5/c1-24-10-9-17(22)20-18(23)19-15-8-7-14(11-16(15)21)25-12-13-5-3-2-4-6-13/h2-6,9-10,14-16,21H,7-8,11-12H2,1H3,(H2,19,20,22,23)/b10-9+/t14-,15-,16-/m1/s1
InChIKeyQFCQORLATAUZFW-OUUZNBFFSA-N
MW348.40 g/mol
LogP1.47
Rot. Bonds6

About (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide

(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide (PubChem CID 101392066) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide
PubChem CID101392066
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide
SMILESCO/C=C/C(=O)NC(=O)N[C@@H]1CC[C@@H](OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H24N2O5/c1-24-10-9-17(22)20-18(23)19-15-8-7-14(11-16(15)21)25-12-13-5-3-2-4-6-13/h2-6,9-10,14-16,21H,7-8,11-12H2,1H3,(H2,19,20,22,23)/b10-9+/t14-,15-,16-/m1/s1
InChIKeyQFCQORLATAUZFW-OUUZNBFFSA-N
XLogP1.47
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide?
The IUPAC name of (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide (CID 101392066) is (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide?
The canonical SMILES for (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide is CO/C=C/C(=O)NC(=O)N[C@@H]1CC[C@@H](OCc2ccccc2)C[C@H]1O.
What is the InChIKey of (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide?
The InChIKey is QFCQORLATAUZFW-OUUZNBFFSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-10-9-17(22)20-18(23)19-15-8-7-14(11-16(15)21)25-12-13-5-3-2-4-6-13/h2-6,9-10,14-16,21H,7-8,11-12H2,1H3,(H2,19,20,22,23)/b10-9+/t14-,15-,16-/m1/s1.
What are the key properties of (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide?
(E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide has a molecular weight of 348.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,2R,4R)-2-hydroxy-4-phenylmethoxycyclohexyl]carbamoyl]-3-methoxyprop-2-enamide is sourced from PubChem (CID 101392066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).