tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate

C16H26N4O2 — CID 22272464

IUPACtert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10,17-18H2,1-3H3
InChIKeyCCVKCSJERDYYKU-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate (PubChem CID 22272464) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
PubChem CID22272464
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(N)c(N)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10,17-18H2,1-3H3
InChIKeyCCVKCSJERDYYKU-UHFFFAOYSA-N
XLogP2.30
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
CID 90271895
tert-butyl 4-[4-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 67417372
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate (CID 22272464) is tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(N)c(N)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate?
The InChIKey is CCVKCSJERDYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)12-5-6-13(17)14(18)11-12/h5-6,11H,4,7-10,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 22272464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).