N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide

C26H33NO5 — CID 142771430

IUPACN,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide
SMILESO=C(C1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1)N(CCO)CCO
InChIInChI=1S/C26H33NO5/c28-16-14-27(15-17-29)26(30)20-6-9-22(10-7-20)31-23-11-13-25-21(18-23)8-12-24(32-25)19-4-2-1-3-5-19/h1-5,11,13,18,20,22,24,28-29H,6-10,12,14-17H2
InChIKeyZBNVXGFTRVOFTB-UHFFFAOYSA-N
MW439.55 g/mol
LogP3.50
Rot. Bonds8

About N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide

N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide (PubChem CID 142771430) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide
PubChem CID142771430
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC NameN,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide
SMILESO=C(C1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1)N(CCO)CCO
InChIInChI=1S/C26H33NO5/c28-16-14-27(15-17-29)26(30)20-6-9-22(10-7-20)31-23-11-13-25-21(18-23)8-12-24(32-25)19-4-2-1-3-5-19/h1-5,11,13,18,20,22,24,28-29H,6-10,12,14-17H2
InChIKeyZBNVXGFTRVOFTB-UHFFFAOYSA-N
XLogP3.50
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide?
The IUPAC name of N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide (CID 142771430) is N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide is O=C(C1CCC(Oc2ccc3c(c2)CCC(c2ccccc2)O3)CC1)N(CCO)CCO.
What is the InChIKey of N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide?
The InChIKey is ZBNVXGFTRVOFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c28-16-14-27(15-17-29)26(30)20-6-9-22(10-7-20)31-23-11-13-25-21(18-23)8-12-24(32-25)19-4-2-1-3-5-19/h1-5,11,13,18,20,22,24,28-29H,6-10,12,14-17H2.
What are the key properties of N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide?
N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide has a molecular weight of 439.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 142771430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).