3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide

C21H26N4O3 — CID 55820315

IUPAC3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)25-19(27)16-10-7-11-17(14-16)24-20(28)23-13-12-22-18(26)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,25,27)(H2,23,24,28)
InChIKeyKULGDFNOBZOQBV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.77
Rot. Bonds6

About 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide

3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide (PubChem CID 55820315) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
PubChem CID55820315
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)25-19(27)16-10-7-11-17(14-16)24-20(28)23-13-12-22-18(26)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,25,27)(H2,23,24,28)
InChIKeyKULGDFNOBZOQBV-UHFFFAOYSA-N
XLogP2.77
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-(2-benzamidoethyl)-3-(carbamoylamino)benzamide
CID 38205035
N-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylcarbamoylamino]benzamide
CID 75456654
N-tert-butyl-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]benzamide
CID 52663990
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
N-tert-butyl-3-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844392
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
CID 55819289
N-tert-butyl-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844494
N-[2-[(3-acetylphenyl)carbamoylamino]ethyl]-4-methoxybenzamide
CID 47049634
N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
N-tert-butyl-3-[(2-methoxyacetyl)amino]benzamide
CID 47251267
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide?
The IUPAC name of 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide (CID 55820315) is 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide.
What is the SMILES notation for 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide?
The canonical SMILES for 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1cccc(NC(=O)NCCNC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide?
The InChIKey is KULGDFNOBZOQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)25-19(27)16-10-7-11-17(14-16)24-20(28)23-13-12-22-18(26)15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H,25,27)(H2,23,24,28).
What are the key properties of 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide?
3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzamidoethylcarbamoylamino)-N-tert-butylbenzamide is sourced from PubChem (CID 55820315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).