N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

C27H24N2O3 — CID 3400775

IUPACN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C27H24N2O3/c30-27(23-13-14-25-26(16-23)32-20-31-25)29(18-22-10-5-2-6-11-22)19-24-12-7-15-28(24)17-21-8-3-1-4-9-21/h1-16H,17-20H2
InChIKeySLLLECBEAZLEQB-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.11
Rot. Bonds7

About N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3400775) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3400775
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC NameN-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1
InChIInChI=1S/C27H24N2O3/c30-27(23-13-14-25-26(16-23)32-20-31-25)29(18-22-10-5-2-6-11-22)19-24-12-7-15-28(24)17-21-8-3-1-4-9-21/h1-16H,17-20H2
InChIKeySLLLECBEAZLEQB-UHFFFAOYSA-N
XLogP5.11
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4221387
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-4-nitrobenzamide
CID 42763101
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-2-carboxamide
CID 3541822
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-phenylbenzamide
CID 3546088
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-fluorobenzamide
CID 4242364
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4590121
N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-butylamino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 3932198
N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-4-hexylbenzamide
CID 3651231
N-benzyl-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 2813483
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 3400775) is N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SLLLECBEAZLEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c30-27(23-13-14-25-26(16-23)32-20-31-25)29(18-22-10-5-2-6-11-22)19-24-12-7-15-28(24)17-21-8-3-1-4-9-21/h1-16H,17-20H2.
What are the key properties of N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-benzylpyrrol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3400775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).