4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

C26H32N4O2 — CID 55715854

IUPAC4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)22-9-7-21(8-10-22)25(32)28-14-13-24(31)30-16-4-15-29(17-18-30)23-11-5-20(19-27)6-12-23/h5-12H,4,13-18H2,1-3H3,(H,28,32)
InChIKeyBTCLCHZFDSHTNW-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.71
Rot. Bonds5

About 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (PubChem CID 55715854) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
PubChem CID55715854
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H32N4O2/c1-26(2,3)22-9-7-21(8-10-22)25(32)28-14-13-24(31)30-16-4-15-29(17-18-30)23-11-5-20(19-27)6-12-23/h5-12H,4,13-18H2,1-3H3,(H,28,32)
InChIKeyBTCLCHZFDSHTNW-UHFFFAOYSA-N
XLogP3.71
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide
CID 55721046
4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
4-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720883
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 70048909
4-chloro-N-[4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55917634
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide (CID 55715854) is 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
The InChIKey is BTCLCHZFDSHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-26(2,3)22-9-7-21(8-10-22)25(32)28-14-13-24(31)30-16-4-15-29(17-18-30)23-11-5-20(19-27)6-12-23/h5-12H,4,13-18H2,1-3H3,(H,28,32).
What are the key properties of 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide has a molecular weight of 432.57 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55715854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).