N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide

C19H22ClNO4 — CID 3281618

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)C(C)(C)CCl)o1
InChIInChI=1S/C19H22ClNO4/c1-13-4-6-15(25-13)10-21(18(22)19(2,3)11-20)9-14-5-7-16-17(8-14)24-12-23-16/h4-8H,9-12H2,1-3H3
InChIKeyFXGPCJQIEJHZTR-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.11
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide (PubChem CID 3281618) has the molecular formula C19H22ClNO4 and a molecular weight of 363.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
PubChem CID3281618
Molecular FormulaC19H22ClNO4
Molecular Weight363.84 g/mol
Exact Mass363.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)C(C)(C)CCl)o1
InChIInChI=1S/C19H22ClNO4/c1-13-4-6-15(25-13)10-21(18(22)19(2,3)11-20)9-14-5-7-16-17(8-14)24-12-23-16/h4-8H,9-12H2,1-3H3
InChIKeyFXGPCJQIEJHZTR-UHFFFAOYSA-N
XLogP4.11
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]hexanamide
CID 42773300
3-chloro-N-cyclopropyl-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 63665475
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058691
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 4252861
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 5086128
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpentanamide
CID 4583809
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 5186696
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
CID 5186694
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 4048290
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5054943
(2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
CID 93109891

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide (CID 3281618) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)C(C)(C)CCl)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide?
The InChIKey is FXGPCJQIEJHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4/c1-13-4-6-15(25-13)10-21(18(22)19(2,3)11-20)9-14-5-7-16-17(8-14)24-12-23-16/h4-8H,9-12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide has a molecular weight of 363.84 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide is sourced from PubChem (CID 3281618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).