tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate

C23H36N4O5 — CID 142973015

IUPACtert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC[C@H]2CCCCCN2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36N4O5/c1-6-25(7-2)21(28)17-12-13-19(20(15-17)27(30)31)24-16-18-11-9-8-10-14-26(18)22(29)32-23(3,4)5/h12-13,15,18,24H,6-11,14,16H2,1-5H3/t18-/m1/s1
InChIKeyOSYSAYYXARQDPI-GOSISDBHSA-N
MW448.56 g/mol
LogP4.67
Rot. Bonds7

About tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate

tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate (PubChem CID 142973015) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
PubChem CID142973015
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC[C@H]2CCCCCN2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C23H36N4O5/c1-6-25(7-2)21(28)17-12-13-19(20(15-17)27(30)31)24-16-18-11-9-8-10-14-26(18)22(29)32-23(3,4)5/h12-13,15,18,24H,6-11,14,16H2,1-5H3/t18-/m1/s1
InChIKeyOSYSAYYXARQDPI-GOSISDBHSA-N
XLogP4.67
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylate
CID 58874496
(2R)-2-[[4-[bis(2,2,2-trifluoroethyl)carbamoyl]-2-nitroanilino]methyl]pyrrolidine-1-carboxylic acid
CID 154511731
(2R)-2-[[2-amino-4-(diethylcarbamoyl)anilino]methyl]piperidine-1-carboxylic acid
CID 69052821
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[[(2-methyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 106634097
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate (CID 142973015) is tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate is CCN(CC)C(=O)c1ccc(NC[C@H]2CCCCCN2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate?
The InChIKey is OSYSAYYXARQDPI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-6-25(7-2)21(28)17-12-13-19(20(15-17)27(30)31)24-16-18-11-9-8-10-14-26(18)22(29)32-23(3,4)5/h12-13,15,18,24H,6-11,14,16H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate?
tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(diethylcarbamoyl)-2-nitroanilino]methyl]azepane-1-carboxylate is sourced from PubChem (CID 142973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).