N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C21H22ClNO3 — CID 110297500

IUPACN-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CC(c1ccc2c(c1)OCCO2)C1CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c22-17-6-1-14(2-7-17)13-23-21(24)12-18(15-3-4-15)16-5-8-19-20(11-16)26-10-9-25-19/h1-2,5-8,11,15,18H,3-4,9-10,12-13H2,(H,23,24)
InChIKeyYNSFAUJUKMOVOX-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.31
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 110297500) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID110297500
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC NameN-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESO=C(CC(c1ccc2c(c1)OCCO2)C1CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c22-17-6-1-14(2-7-17)13-23-21(24)12-18(15-3-4-15)16-5-8-19-20(11-16)26-10-9-25-19/h1-2,5-8,11,15,18H,3-4,9-10,12-13H2,(H,23,24)
InChIKeyYNSFAUJUKMOVOX-UHFFFAOYSA-N
XLogP4.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]propanamide
CID 110297488
N-(3-acetamidophenyl)-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110297543
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]propanamide
CID 110305047
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
N-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopentanecarboxamide
CID 110371304
1-[(4-chlorophenyl)methyl]-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]urea
CID 46194691
ethyl 4-[3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]piperazine-1-carboxylate
CID 110297519
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
N-[(4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55451108
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 110297500) is N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is O=C(CC(c1ccc2c(c1)OCCO2)C1CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is YNSFAUJUKMOVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-17-6-1-14(2-7-17)13-23-21(24)12-18(15-3-4-15)16-5-8-19-20(11-16)26-10-9-25-19/h1-2,5-8,11,15,18H,3-4,9-10,12-13H2,(H,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 371.86 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 110297500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).