N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C28H28N2O4 — CID 2950939

IUPACN-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C28H28N2O4/c31-26(29-19-28(16-6-7-17-28)21-8-2-1-3-9-21)20-12-14-22(15-13-20)30-27(32)25-18-33-23-10-4-5-11-24(23)34-25/h1-5,8-15,25H,6-7,16-19H2,(H,29,31)(H,30,32)
InChIKeyMQQWPWZVDINGFZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.71
Rot. Bonds6

About N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2950939) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2950939
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C28H28N2O4/c31-26(29-19-28(16-6-7-17-28)21-8-2-1-3-9-21)20-12-14-22(15-13-20)30-27(32)25-18-33-23-10-4-5-11-24(23)34-25/h1-5,8-15,25H,6-7,16-19H2,(H,29,31)(H,30,32)
InChIKeyMQQWPWZVDINGFZ-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclopropanecarbonylamino)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 24614531
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2921902
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17402268
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651869
4-amino-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 110462616
3,4-dimethoxy-N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]benzamide
CID 2960603
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-[(1-phenylcyclobutyl)methyl]urea
CID 55793479
N-[4-(pyridin-4-ylmethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 133185346
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2950939) is N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is MQQWPWZVDINGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-26(29-19-28(16-6-7-17-28)21-8-2-1-3-9-21)20-12-14-22(15-13-20)30-27(32)25-18-33-23-10-4-5-11-24(23)34-25/h1-5,8-15,25H,6-7,16-19H2,(H,29,31)(H,30,32).
What are the key properties of N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2950939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).