N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C21H23ClN2O4 — CID 55501426

IUPACN-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)15-6-4-5-7-16(15)22)21(26)23-13(3)14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13,19H,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWHAWYWJQQNFZGK-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.70
Rot. Bonds6

About N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 55501426) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID55501426
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC NameN-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)15-6-4-5-7-16(15)22)21(26)23-13(3)14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13,19H,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyWHAWYWJQQNFZGK-UHFFFAOYSA-N
XLogP3.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
2-chloro-N-[1-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55653743
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106685734
2-chloro-N-[1-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46448294
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 55501426) is N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(NC(=O)C(NC(=O)c1ccccc1Cl)C(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is WHAWYWJQQNFZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-12(2)19(24-20(25)15-6-4-5-7-16(15)22)21(26)23-13(3)14-8-9-17-18(10-14)28-11-27-17/h4-10,12-13,19H,11H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 402.88 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 55501426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).