N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide

C27H33N3O3 — CID 4042213

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C27H33N3O3/c1-4-5-17-29(27(32)23-13-9-15-25(18-23)33-3)21-26(31)30(19-22-11-7-6-8-12-22)20-24-14-10-16-28(24)2/h6-16,18H,4-5,17,19-21H2,1-3H3
InChIKeyPZRWJVRYJARRFN-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.51
Rot. Bonds11

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide (PubChem CID 4042213) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
PubChem CID4042213
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C27H33N3O3/c1-4-5-17-29(27(32)23-13-9-15-25(18-23)33-3)21-26(31)30(19-22-11-7-6-8-12-22)20-24-14-10-16-28(24)2/h6-16,18H,4-5,17,19-21H2,1-3H3
InChIKeyPZRWJVRYJARRFN-UHFFFAOYSA-N
XLogP4.51
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
3-methoxy-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4270799
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-butyl-4-methoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4289174
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 4011712
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4661017
3-bromo-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 3985502
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide (CID 4042213) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The InChIKey is PZRWJVRYJARRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-5-17-29(27(32)23-13-9-15-25(18-23)33-3)21-26(31)30(19-22-11-7-6-8-12-22)20-24-14-10-16-28(24)2/h6-16,18H,4-5,17,19-21H2,1-3H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide has a molecular weight of 447.58 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide is sourced from PubChem (CID 4042213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).