tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate

C20H29N7O2 — CID 172978405

IUPACtert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H29N7O2/c1-20(2,3)29-19(28)27-12-10-26(11-13-27)9-8-15-4-6-16(7-5-15)24-25-17(14-21)18(22)23/h4-7,24H,8-13H2,1-3H3,(H3,22,23)/b25-17+
InChIKeyPQZDAURESWTMTC-KOEQRZSOSA-N
MW399.50 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 172978405) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
PubChem CID172978405
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Nametert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H29N7O2/c1-20(2,3)29-19(28)27-12-10-26(11-13-27)9-8-15-4-6-16(7-5-15)24-25-17(14-21)18(22)23/h4-7,24H,8-13H2,1-3H3,(H3,22,23)/b25-17+
InChIKeyPQZDAURESWTMTC-KOEQRZSOSA-N
XLogP2.01
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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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Related Compounds

tert-butyl 4-[2-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate
CID 169340063
tert-butyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
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tert-butyl 4-[2-[4-(1,2,2-tricyanoethenylamino)phenyl]ethyl]piperazine-1-carboxylate
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tert-butyl 6-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3,3-dimethyl-2H-indole-1-carboxylate
CID 172977016
tert-butyl 5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzimidazole-1-carboxylate
CID 172979395
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
tert-butyl 4-(2-pyridin-4-ylethyl)piperazine-1-carboxylate
CID 22321631
tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
CID 172977703
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
tert-butyl 4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate (CID 172978405) is tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate is [H]/N=C(N)/C(C#N)=N/Nc1ccc(CCN2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is PQZDAURESWTMTC-KOEQRZSOSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-20(2,3)29-19(28)27-12-10-26(11-13-27)9-8-15-4-6-16(7-5-15)24-25-17(14-21)18(22)23/h4-7,24H,8-13H2,1-3H3,(H3,22,23)/b25-17+.
What are the key properties of tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 172978405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).