N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide

C36H45N5O5 — CID 23934497

IUPACN-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC
InChIInChI=1S/C36H45N5O5/c1-36(2,3)28-11-7-25(8-12-28)34(43)40-18-6-17-39(21-22-40)30-13-9-27(35(44)41-19-15-37-16-20-41)23-29(30)38-33(42)26-10-14-31(45-4)32(24-26)46-5/h7-14,23-24,37H,6,15-22H2,1-5H3,(H,38,42)
InChIKeyKDCFMJTXKKRZOR-UHFFFAOYSA-N
MW627.79 g/mol
LogP4.65
Rot. Bonds7

About N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide

N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide (PubChem CID 23934497) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
PubChem CID23934497
Molecular FormulaC36H45N5O5
Molecular Weight627.79 g/mol
Exact Mass627.34
IUPAC NameN-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC
InChIInChI=1S/C36H45N5O5/c1-36(2,3)28-11-7-25(8-12-28)34(43)40-18-6-17-39(21-22-40)30-13-9-27(35(44)41-19-15-37-16-20-41)23-29(30)38-33(42)26-10-14-31(45-4)32(24-26)46-5/h7-14,23-24,37H,6,15-22H2,1-5H3,(H,38,42)
InChIKeyKDCFMJTXKKRZOR-UHFFFAOYSA-N
XLogP4.65
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
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
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
[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-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide (CID 23934497) is N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide?
The InChIKey is KDCFMJTXKKRZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-36(2,3)28-11-7-25(8-12-28)34(43)40-18-6-17-39(21-22-40)30-13-9-27(35(44)41-19-15-37-16-20-41)23-29(30)38-33(42)26-10-14-31(45-4)32(24-26)46-5/h7-14,23-24,37H,6,15-22H2,1-5H3,(H,38,42).
What are the key properties of N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide?
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide has a molecular weight of 627.79 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 23934497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).