tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate

C30H38N6O4 — CID 164907724

IUPACtert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCCCc1cn(-c2ccc(C(=O)NNC(=O)c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)nn1
InChIInChI=1S/C30H38N6O4/c1-5-6-7-25-20-36(34-31-25)26-14-12-24(13-15-26)28(38)33-32-27(37)23-10-8-21(9-11-23)22-16-18-35(19-17-22)29(39)40-30(2,3)4/h8-15,20,22H,5-7,16-19H2,1-4H3,(H,32,37)(H,33,38)
InChIKeyZDOXLZNMTDCGKQ-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 164907724) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID164907724
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Nametert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
SMILESCCCCc1cn(-c2ccc(C(=O)NNC(=O)c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)nn1
InChIInChI=1S/C30H38N6O4/c1-5-6-7-25-20-36(34-31-25)26-14-12-24(13-15-26)28(38)33-32-27(37)23-10-8-21(9-11-23)22-16-18-35(19-17-22)29(39)40-30(2,3)4/h8-15,20,22H,5-7,16-19H2,1-4H3,(H,32,37)(H,33,38)
InChIKeyZDOXLZNMTDCGKQ-UHFFFAOYSA-N
XLogP4.80
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[[(6-methoxy-6-oxohexanoyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844024
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
CID 157077550
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
N'-[4-(4-butyltriazol-1-yl)benzoyl]-5-cyclohexyloxy-2-methylbenzohydrazide
CID 172786585
3-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 164907756
tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
CID 166352671
2-[1-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]acetic acid
CID 148732466
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 44820321
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate (CID 164907724) is tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate is CCCCc1cn(-c2ccc(C(=O)NNC(=O)c3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)nn1.
What is the InChIKey of tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is ZDOXLZNMTDCGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4/c1-5-6-7-25-20-36(34-31-25)26-14-12-24(13-15-26)28(38)33-32-27(37)23-10-8-21(9-11-23)22-16-18-35(19-17-22)29(39)40-30(2,3)4/h8-15,20,22H,5-7,16-19H2,1-4H3,(H,32,37)(H,33,38).
What are the key properties of tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 164907724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).