tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate

C18H25ClN4O3 — CID 169367425

IUPACtert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1
InChIInChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)16(24)13-6-4-5-7-14(13)21-15(20)12-19/h4-7H,8-12H2,1-3H3,(H2,20,21)
InChIKeyQNVXRTXYQJVJAT-UHFFFAOYSA-N
MW380.88 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 169367425) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
PubChem CID169367425
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Nametert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1
InChIInChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)16(24)13-6-4-5-7-14(13)21-15(20)12-19/h4-7H,8-12H2,1-3H3,(H2,20,21)
InChIKeyQNVXRTXYQJVJAT-UHFFFAOYSA-N
XLogP2.61
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1-amino-2-chloroethylidene)amino]benzoate
CID 169365806
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
ethyl 1-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperidine-4-carboxylate
CID 169367907
tert-butyl 4-[(1-amino-2-chloroethylidene)amino]-2,3-dihydroindole-1-carboxylate
CID 169369551
tert-butyl 4-[[2-[(1-amino-2-chloroethylidene)amino]-6-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 169367824
tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate
CID 168603515
tert-butyl 4-[4-[(1-amino-2-chloroethylidene)amino]-2-bromophenyl]piperazine-1-carboxylate
CID 169367354
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
tert-butyl 4-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]piperazine-1-carboxylate
CID 142156540
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate (CID 169367425) is tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2/N=C(\N)CCl)CC1.
What is the InChIKey of tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is QNVXRTXYQJVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)16(24)13-6-4-5-7-14(13)21-15(20)12-19/h4-7H,8-12H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1-amino-2-chloroethylidene)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169367425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).