N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide

C22H22N2O3 — CID 46342720

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(C(CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-16-4-7-18(8-5-16)19(24-10-2-3-11-24)13-22(25)23-14-17-6-9-20-21(12-17)27-15-26-20/h2-12,19H,13-15H2,1H3,(H,23,25)
InChIKeyBMNHNKGNHAXHRL-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.82
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide (PubChem CID 46342720) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
PubChem CID46342720
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(C(CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-16-4-7-18(8-5-16)19(24-10-2-3-11-24)13-22(25)23-14-17-6-9-20-21(12-17)27-15-26-20/h2-12,19H,13-15H2,1H3,(H,23,25)
InChIKeyBMNHNKGNHAXHRL-UHFFFAOYSA-N
XLogP3.82
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708006
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylpropanamide
CID 46342926

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide (CID 46342720) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide is Cc1ccc(C(CC(=O)NCc2ccc3c(c2)OCO3)n2cccc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide?
The InChIKey is BMNHNKGNHAXHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16-4-7-18(8-5-16)19(24-10-2-3-11-24)13-22(25)23-14-17-6-9-20-21(12-17)27-15-26-20/h2-12,19H,13-15H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide has a molecular weight of 362.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 46342720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).