N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide

C24H26Cl2N2O2 — CID 3968837

IUPACN-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2/c1-3-4-12-28(24(29)19-10-11-22(25)23(26)15-19)17-20-8-6-13-27(20)16-18-7-5-9-21(14-18)30-2/h5-11,13-15H,3-4,12,16-17H2,1-2H3
InChIKeySZOIRQKEWSWREL-UHFFFAOYSA-N
MW445.39 g/mol
LogP6.29
Rot. Bonds9

About N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 3968837) has the molecular formula C24H26Cl2N2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID3968837
Molecular FormulaC24H26Cl2N2O2
Molecular Weight445.39 g/mol
Exact Mass444.14
IUPAC NameN-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl2N2O2/c1-3-4-12-28(24(29)19-10-11-22(25)23(26)15-19)17-20-8-6-13-27(20)16-18-7-5-9-21(14-18)30-2/h5-11,13-15H,3-4,12,16-17H2,1-2H3
InChIKeySZOIRQKEWSWREL-UHFFFAOYSA-N
XLogP6.29
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3672650
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 42776781
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
CID 42771289
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
CID 4541290

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 3968837) is N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide is CCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is SZOIRQKEWSWREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2/c1-3-4-12-28(24(29)19-10-11-22(25)23(26)15-19)17-20-8-6-13-27(20)16-18-7-5-9-21(14-18)30-2/h5-11,13-15H,3-4,12,16-17H2,1-2H3.
What are the key properties of N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 445.39 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 3968837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).