tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate

C18H28N6O3 — CID 163582357

IUPACtert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C18H28N6O3/c1-18(2,3)27-17(26)21-12-15(25)24-9-7-23(8-10-24)14-6-4-5-13(11-14)22-16(19)20/h4-6,11H,7-10,12H2,1-3H3,(H,21,26)(H4,19,20,22)
InChIKeyGIPOOWWFLUYHLN-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.76
Rot. Bonds4

About tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 163582357) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID163582357
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Nametert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1
InChIInChI=1S/C18H28N6O3/c1-18(2,3)27-17(26)21-12-15(25)24-9-7-23(8-10-24)14-6-4-5-13(11-14)22-16(19)20/h4-6,11H,7-10,12H2,1-3H3,(H,21,26)(H4,19,20,22)
InChIKeyGIPOOWWFLUYHLN-UHFFFAOYSA-N
XLogP0.76
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(diaminomethylideneamino)phenyl]piperazine-1-carboxylate
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tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
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N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,3-dimethyl-2-oxobutanamide
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tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[2-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 163582357) is tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(N=C(N)N)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is GIPOOWWFLUYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-18(2,3)27-17(26)21-12-15(25)24-9-7-23(8-10-24)14-6-4-5-13(11-14)22-16(19)20/h4-6,11H,7-10,12H2,1-3H3,(H,21,26)(H4,19,20,22).
What are the key properties of tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 163582357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).