N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide

C21H26Cl2N4O — CID 2812116

IUPACN-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C21H26Cl2N4O/c1-21(2,3)15-5-7-16(8-6-15)25-20(28)27-10-4-9-26(11-12-27)19-17(22)13-24-14-18(19)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyFGMLANGIVZCLCL-UHFFFAOYSA-N
MW421.37 g/mol
LogP5.43
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide

N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 2812116) has the molecular formula C21H26Cl2N4O and a molecular weight of 421.37 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID2812116
Molecular FormulaC21H26Cl2N4O
Molecular Weight421.37 g/mol
Exact Mass420.15
IUPAC NameN-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C21H26Cl2N4O/c1-21(2,3)15-5-7-16(8-6-15)25-20(28)27-10-4-9-26(11-12-27)19-17(22)13-24-14-18(19)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyFGMLANGIVZCLCL-UHFFFAOYSA-N
XLogP5.43
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide (CID 2812116) is N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FGMLANGIVZCLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O/c1-21(2,3)15-5-7-16(8-6-15)25-20(28)27-10-4-9-26(11-12-27)19-17(22)13-24-14-18(19)23/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28).
What are the key properties of N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide?
N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 421.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2812116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).