N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide

C19H20ClNO3 — CID 18143648

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NC(C)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-12-3-4-14(9-16(12)20)5-8-19(22)21-13(2)15-6-7-17-18(10-15)24-11-23-17/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyMXHAVWSHDWVZJD-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.19
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide (PubChem CID 18143648) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
PubChem CID18143648
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NC(C)c2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C19H20ClNO3/c1-12-3-4-14(9-16(12)20)5-8-19(22)21-13(2)15-6-7-17-18(10-15)24-11-23-17/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyMXHAVWSHDWVZJD-UHFFFAOYSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264
3-(1,3-benzodioxol-5-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 42925146
3-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 51277981
3-(3-chloro-4-methylphenyl)-N-(1-phenylethyl)propanamide
CID 42925205
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
3-(1,3-benzodioxol-5-yl)-N-[1-[4-(difluoromethoxy)phenyl]ethyl]propanamide
CID 42948379

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide (CID 18143648) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide is Cc1ccc(CCC(=O)NC(C)c2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide?
The InChIKey is MXHAVWSHDWVZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-3-4-14(9-16(12)20)5-8-19(22)21-13(2)15-6-7-17-18(10-15)24-11-23-17/h3-4,6-7,9-10,13H,5,8,11H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide has a molecular weight of 345.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide is sourced from PubChem (CID 18143648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).