tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate

C19H29N7O3 — CID 70991380

IUPACtert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESC=NNC(=NN)c1ccc(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H29N7O3/c1-19(2,3)29-18(28)26-11-9-15(10-12-26)23-17(27)22-14-7-5-13(6-8-14)16(24-20)25-21-4/h5-8,15H,4,9-12,20H2,1-3H3,(H,24,25)(H2,22,23,27)
InChIKeyLKHKXGBFNHAEDQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 70991380) has the molecular formula C19H29N7O3 and a molecular weight of 403.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID70991380
Molecular FormulaC19H29N7O3
Molecular Weight403.49 g/mol
Exact Mass403.23
IUPAC Nametert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESC=NNC(=NN)c1ccc(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H29N7O3/c1-19(2,3)29-18(28)26-11-9-15(10-12-26)23-17(27)22-14-7-5-13(6-8-14)16(24-20)25-21-4/h5-8,15H,4,9-12,20H2,1-3H3,(H,24,25)(H2,22,23,27)
InChIKeyLKHKXGBFNHAEDQ-UHFFFAOYSA-N
XLogP2.03
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate (CID 70991380) is tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate is C=NNC(=NN)c1ccc(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is LKHKXGBFNHAEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3/c1-19(2,3)29-18(28)26-11-9-15(10-12-26)23-17(27)22-14-7-5-13(6-8-14)16(24-20)25-21-4/h5-8,15H,4,9-12,20H2,1-3H3,(H,24,25)(H2,22,23,27).
What are the key properties of tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[N-(methylideneamino)carbamohydrazonoyl]phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70991380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).