(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate

C24H28N4O4 — CID 87498175

IUPAC(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESNCC(OC(=O)N(OC1CCC(O)CC1)c1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O4/c25-14-23(18-4-2-1-3-5-18)31-24(30)28(32-22-12-10-21(29)11-13-22)20-8-6-17(7-9-20)19-15-26-27-16-19/h1-9,15-16,21-23,29H,10-14,25H2,(H,26,27)
InChIKeyXSFNUIBOGAVOPG-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.95
Rot. Bonds7

About (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate

(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate (PubChem CID 87498175) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
PubChem CID87498175
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate
SMILESNCC(OC(=O)N(OC1CCC(O)CC1)c1ccc(-c2cn[nH]c2)cc1)c1ccccc1
InChIInChI=1S/C24H28N4O4/c25-14-23(18-4-2-1-3-5-18)31-24(30)28(32-22-12-10-21(29)11-13-22)20-8-6-17(7-9-20)19-15-26-27-16-19/h1-9,15-16,21-23,29H,10-14,25H2,(H,26,27)
InChIKeyXSFNUIBOGAVOPG-UHFFFAOYSA-N
XLogP3.95
TPSA113.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The IUPAC name of (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate (CID 87498175) is (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate.
What is the SMILES notation for (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The canonical SMILES for (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate is NCC(OC(=O)N(OC1CCC(O)CC1)c1ccc(-c2cn[nH]c2)cc1)c1ccccc1.
What is the InChIKey of (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
The InChIKey is XSFNUIBOGAVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c25-14-23(18-4-2-1-3-5-18)31-24(30)28(32-22-12-10-21(29)11-13-22)20-8-6-17(7-9-20)19-15-26-27-16-19/h1-9,15-16,21-23,29H,10-14,25H2,(H,26,27).
What are the key properties of (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate?
(2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-phenylethyl) N-(4-hydroxycyclohexyl)oxy-N-[4-(1H-pyrazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 87498175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).