N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide

C25H30N2O3 — CID 42764416

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
SMILESCCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H30N2O3/c1-5-19(2)27(25(28)21-14-23(29-3)16-24(15-21)30-4)18-22-12-9-13-26(22)17-20-10-7-6-8-11-20/h6-16,19H,5,17-18H2,1-4H3
InChIKeyJZWUMQFZRUTJMD-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.99
Rot. Bonds9

About N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide (PubChem CID 42764416) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
PubChem CID42764416
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide
SMILESCCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H30N2O3/c1-5-19(2)27(25(28)21-14-23(29-3)16-24(15-21)30-4)18-22-12-9-13-26(22)17-20-10-7-6-8-11-20/h6-16,19H,5,17-18H2,1-4H3
InChIKeyJZWUMQFZRUTJMD-UHFFFAOYSA-N
XLogP4.99
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 4011356
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-4-hexylbenzamide
CID 7327311
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
CID 3884504
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
N-[(1-benzylpyrrol-2-yl)methyl]-N-[(2R)-butan-2-yl]-2,4-dichlorobenzamide
CID 7397535
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 7397709
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methylbenzamide
CID 3466397
3-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3624301
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-butan-2-yl-3-methylbutanamide
CID 42771276

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide (CID 42764416) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide is CCC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide?
The InChIKey is JZWUMQFZRUTJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-19(2)27(25(28)21-14-23(29-3)16-24(15-21)30-4)18-22-12-9-13-26(22)17-20-10-7-6-8-11-20/h6-16,19H,5,17-18H2,1-4H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide has a molecular weight of 406.53 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-3,5-dimethoxybenzamide is sourced from PubChem (CID 42764416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).