N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

C26H30N4O4 — CID 1057025

IUPACN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N4O4/c1-19(2)29(26(32)22-13-12-20(3)24(15-22)30(33)34)18-25(31)28(16-21-9-6-5-7-10-21)17-23-11-8-14-27(23)4/h5-15,19H,16-18H2,1-4H3
InChIKeyUWBUYUZCAYJXAY-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.32
Rot. Bonds9

About N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (PubChem CID 1057025) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
PubChem CID1057025
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC NameN-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C26H30N4O4/c1-19(2)29(26(32)22-13-12-20(3)24(15-22)30(33)34)18-25(31)28(16-21-9-6-5-7-10-21)17-23-11-8-14-27(23)4/h5-15,19H,16-18H2,1-4H3
InChIKeyUWBUYUZCAYJXAY-UHFFFAOYSA-N
XLogP4.32
TPSA88.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
CID 4567287
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 4317241
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7397232
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4302814
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4660130
N-[(1-methylpyrrol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 42759824
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
CID 1057129
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]propanamide
CID 7296721

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide (CID 1057025) is N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is UWBUYUZCAYJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-19(2)29(26(32)22-13-12-20(3)24(15-22)30(33)34)18-25(31)28(16-21-9-6-5-7-10-21)17-23-11-8-14-27(23)4/h5-15,19H,16-18H2,1-4H3.
What are the key properties of N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide?
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 462.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1057025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).