tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate

C26H38N4O4 — CID 157036231

IUPACtert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)CC1
InChIInChI=1S/C26H38N4O4/c1-26(2,3)34-25(33)30-16-14-29(15-17-30)24(32)21-11-10-20(27-23(31)19-8-9-19)18-22(21)28-12-6-4-5-7-13-28/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,27,31)
InChIKeyUSHKCJMFMHRFGL-UHFFFAOYSA-N
MW470.61 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 157036231) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
PubChem CID157036231
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Nametert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)CC1
InChIInChI=1S/C26H38N4O4/c1-26(2,3)34-25(33)30-16-14-29(15-17-30)24(32)21-11-10-20(27-23(31)19-8-9-19)18-22(21)28-12-6-4-5-7-13-28/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,27,31)
InChIKeyUSHKCJMFMHRFGL-UHFFFAOYSA-N
XLogP4.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 157036360
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[3-(azepan-1-yl)-4-(4-pyridin-3-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036100
tert-butyl (3S)-3-(3-cyanophenyl)-4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]piperazine-1-carboxylate
CID 170160230
tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
CID 54470774
N-[3-(azepan-1-yl)-4-[4-(1,2-oxazol-3-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036237
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate (CID 157036231) is tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is USHKCJMFMHRFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-26(2,3)34-25(33)30-16-14-29(15-17-30)24(32)21-11-10-20(27-23(31)19-8-9-19)18-22(21)28-12-6-4-5-7-13-28/h10-11,18-19H,4-9,12-17H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 157036231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).