tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate

C19H30N6O3 — CID 111093098

IUPACtert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C19H30N6O3/c1-14-5-6-15(22-13-14)23-16(26)7-8-21-17(20)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-6,13H,7-12H2,1-4H3,(H2,20,21)(H,22,23,26)
InChIKeyWLTRUDLMYATZFW-UHFFFAOYSA-N
MW390.49 g/mol
LogP1.59
Rot. Bonds4

About tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111093098) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111093098
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C19H30N6O3/c1-14-5-6-15(22-13-14)23-16(26)7-8-21-17(20)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-6,13H,7-12H2,1-4H3,(H2,20,21)(H,22,23,26)
InChIKeyWLTRUDLMYATZFW-UHFFFAOYSA-N
XLogP1.59
TPSA113.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

3-[[amino(morpholin-4-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111093042
3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110927813
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466320
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate (CID 111093098) is tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)CC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is WLTRUDLMYATZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-14-5-6-15(22-13-14)23-16(26)7-8-21-17(20)24-9-11-25(12-10-24)18(27)28-19(2,3)4/h5-6,13H,7-12H2,1-4H3,(H2,20,21)(H,22,23,26).
What are the key properties of tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111093098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).