N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide

C21H19NO3 — CID 23994011

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1(c2ccccc2)C=CC=C1
InChIInChI=1S/C21H19NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-13,17H,14-15H2,(H,22,23)
InChIKeySXMQTNGRDKVRLD-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.01
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide (PubChem CID 23994011) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide
PubChem CID23994011
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide
SMILESO=C(NCC1COc2ccccc2O1)C1(c2ccccc2)C=CC=C1
InChIInChI=1S/C21H19NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-13,17H,14-15H2,(H,22,23)
InChIKeySXMQTNGRDKVRLD-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 790018
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide (CID 23994011) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide is O=C(NCC1COc2ccccc2O1)C1(c2ccccc2)C=CC=C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide?
The InChIKey is SXMQTNGRDKVRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-13,17H,14-15H2,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide is sourced from PubChem (CID 23994011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).