4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

C38H49N5O3 — CID 23882847

IUPAC4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H49N5O3/c1-37(2,3)30-13-8-27(9-14-30)34(44)40-32-26-29(36(46)43-22-18-39-19-23-43)12-17-33(32)41-20-7-21-42(25-24-41)35(45)28-10-15-31(16-11-28)38(4,5)6/h8-17,26,39H,7,18-25H2,1-6H3,(H,40,44)
InChIKeyPPCRJHNXSDYCPB-UHFFFAOYSA-N
MW623.84 g/mol
LogP5.93
Rot. Bonds5

About 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (PubChem CID 23882847) has the molecular formula C38H49N5O3 and a molecular weight of 623.84 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
PubChem CID23882847
Molecular FormulaC38H49N5O3
Molecular Weight623.84 g/mol
Exact Mass623.38
IUPAC Name4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C38H49N5O3/c1-37(2,3)30-13-8-27(9-14-30)34(44)40-32-26-29(36(46)43-22-18-39-19-23-43)12-17-33(32)41-20-7-21-42(25-24-41)35(45)28-10-15-31(16-11-28)38(4,5)6/h8-17,26,39H,7,18-25H2,1-6H3,(H,40,44)
InChIKeyPPCRJHNXSDYCPB-UHFFFAOYSA-N
XLogP5.93
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 23991156
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (CID 23882847) is 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
The InChIKey is PPCRJHNXSDYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3/c1-37(2,3)30-13-8-27(9-14-30)34(44)40-32-26-29(36(46)43-22-18-39-19-23-43)12-17-33(32)41-20-7-21-42(25-24-41)35(45)28-10-15-31(16-11-28)38(4,5)6/h8-17,26,39H,7,18-25H2,1-6H3,(H,40,44).
What are the key properties of 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide has a molecular weight of 623.84 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 23882847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).