[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

C27H37N5O2 — CID 23991156

IUPAC[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCNCC4)cc3N)CC2)cc1
InChIInChI=1S/C27H37N5O2/c1-27(2,3)22-8-5-20(6-9-22)25(33)31-14-4-13-30(17-18-31)24-10-7-21(19-23(24)28)26(34)32-15-11-29-12-16-32/h5-10,19,29H,4,11-18,28H2,1-3H3
InChIKeyLWOFHAUKKSPHHD-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.96
Rot. Bonds3

About [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone

[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (PubChem CID 23991156) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
PubChem CID23991156
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCNCC4)cc3N)CC2)cc1
InChIInChI=1S/C27H37N5O2/c1-27(2,3)22-8-5-20(6-9-22)25(33)31-14-4-13-30(17-18-31)24-10-7-21(19-23(24)28)26(34)32-15-11-29-12-16-32/h5-10,19,29H,4,11-18,28H2,1-3H3
InChIKeyLWOFHAUKKSPHHD-UHFFFAOYSA-N
XLogP2.96
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone 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
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 23878935
N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23934497
[4-[2-amino-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 56737398
N-[2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23910354
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
methyl 4-[2-(methoxycarbonylamino)-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepane-1-carboxylate
CID 23769211
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
[3-amino-4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 100634630

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone (CID 23991156) is [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCNCC4)cc3N)CC2)cc1.
What is the InChIKey of [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is LWOFHAUKKSPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-27(2,3)22-8-5-20(6-9-22)25(33)31-14-4-13-30(17-18-31)24-10-7-21(19-23(24)28)26(34)32-15-11-29-12-16-32/h5-10,19,29H,4,11-18,28H2,1-3H3.
What are the key properties of [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone?
[4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 463.63 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-(piperazine-1-carbonyl)phenyl]-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 23991156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).