tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C20H31ClN4O4 — CID 87150500

IUPACtert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCNc1nc(Cl)ccc1NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31ClN4O4/c1-20(2,3)29-19(27)25-11-5-7-14(13-25)18(26)23-15-8-9-16(21)24-17(15)22-10-6-12-28-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyXSKVQTUPTODPJB-UHFFFAOYSA-N
MW426.95 g/mol
LogP3.77
Rot. Bonds7

About tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 87150500) has the molecular formula C20H31ClN4O4 and a molecular weight of 426.95 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID87150500
Molecular FormulaC20H31ClN4O4
Molecular Weight426.95 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCNc1nc(Cl)ccc1NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31ClN4O4/c1-20(2,3)29-19(27)25-11-5-7-14(13-25)18(26)23-15-8-9-16(21)24-17(15)22-10-6-12-28-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,22,24)(H,23,26)
InChIKeyXSKVQTUPTODPJB-UHFFFAOYSA-N
XLogP3.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[3-(3-methoxypropylamino)-4-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 66785648
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
tert-butyl 3-[[4-(diethylamino)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 84554748
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 87150500) is tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is COCCCNc1nc(Cl)ccc1NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is XSKVQTUPTODPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O4/c1-20(2,3)29-19(27)25-11-5-7-14(13-25)18(26)23-15-8-9-16(21)24-17(15)22-10-6-12-28-4/h8-9,14H,5-7,10-13H2,1-4H3,(H,22,24)(H,23,26).
What are the key properties of tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 426.95 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 87150500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).