1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide

C30H34N4O4 — CID 28639773

IUPAC1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC(C)(C)C)c3)cc2)c1
InChIInChI=1S/C30H34N4O4/c1-29(2,3)33-27(37)21-9-7-11-23(17-21)31-25(35)19-13-15-20(16-14-19)26(36)32-24-12-8-10-22(18-24)28(38)34-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyNLOAFCUNOQMHHA-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.25
Rot. Bonds6

About 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 28639773) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID28639773
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC(C)(C)C)c3)cc2)c1
InChIInChI=1S/C30H34N4O4/c1-29(2,3)33-27(37)21-9-7-11-23(17-21)31-25(35)19-13-15-20(16-14-19)26(36)32-24-12-8-10-22(18-24)28(38)34-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)
InChIKeyNLOAFCUNOQMHHA-UHFFFAOYSA-N
XLogP5.25
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-[(4-chlorobenzoyl)amino]benzamide
CID 879535
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-tert-butyl-3-[[4-(methylsulfanylmethyl)benzoyl]amino]benzamide
CID 87006555
N-[3-(tert-butylcarbamoyl)phenyl]-3-iodo-4-methylbenzamide
CID 28639414
3-N-tert-butyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055991
N-[4-(tert-butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17199504
N-[3-(tert-butylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 28639375
2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
3-N-tert-butyl-1-N-(3,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109055998
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
4-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54834712
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 28639774

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide (CID 28639773) is 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide is CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC(C)(C)C)c3)cc2)c1.
What is the InChIKey of 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is NLOAFCUNOQMHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-29(2,3)33-27(37)21-9-7-11-23(17-21)31-25(35)19-13-15-20(16-14-19)26(36)32-24-12-8-10-22(18-24)28(38)34-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38).
What are the key properties of 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 28639773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).