tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate

C30H42N4O5 — CID 175299081

IUPACtert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Nc2c(N)cccc2OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C30H42N4O5/c1-30(2,3)39-29(36)34-17-8-7-12-23(20-34)32-27-25(31)13-9-14-26(27)38-24-15-18-33(19-16-24)28(35)37-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24,32H,7-8,12,15-21,31H2,1-3H3
InChIKeyGHLJFWNMGYLADS-UHFFFAOYSA-N
MW538.69 g/mol
LogP5.65
Rot. Bonds6

About tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate

tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate (PubChem CID 175299081) has the molecular formula C30H42N4O5 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
PubChem CID175299081
Molecular FormulaC30H42N4O5
Molecular Weight538.69 g/mol
Exact Mass538.32
IUPAC Nametert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(Nc2c(N)cccc2OC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C30H42N4O5/c1-30(2,3)39-29(36)34-17-8-7-12-23(20-34)32-27-25(31)13-9-14-26(27)38-24-15-18-33(19-16-24)28(35)37-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24,32H,7-8,12,15-21,31H2,1-3H3
InChIKeyGHLJFWNMGYLADS-UHFFFAOYSA-N
XLogP5.65
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[2-amino-7-(1-phenylmethoxycarbonylpiperidin-4-yl)oxybenzimidazol-1-yl]azepane-1-carboxylate
CID 118401990
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 142592206
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
tert-butyl 4-(2-amino-6-benzylsulfanylanilino)piperidine-1-carboxylate
CID 155248580
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate (CID 175299081) is tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(Nc2c(N)cccc2OC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate?
The InChIKey is GHLJFWNMGYLADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O5/c1-30(2,3)39-29(36)34-17-8-7-12-23(20-34)32-27-25(31)13-9-14-26(27)38-24-15-18-33(19-16-24)28(35)37-21-22-10-5-4-6-11-22/h4-6,9-11,13-14,23-24,32H,7-8,12,15-21,31H2,1-3H3.
What are the key properties of tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate?
tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate is sourced from PubChem (CID 175299081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).