2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate

C15H22ClN3O2 — CID 133447766

IUPAC2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-12(2)11-21-15(20)19-7-3-6-18(8-9-19)13-4-5-17-14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyBSFJBGSGGFDSMW-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.04
Rot. Bonds3

About 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate

2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 133447766) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID133447766
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-12(2)11-21-15(20)19-7-3-6-18(8-9-19)13-4-5-17-14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyBSFJBGSGGFDSMW-UHFFFAOYSA-N
XLogP3.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate (CID 133447766) is 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is BSFJBGSGGFDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-12(2)11-21-15(20)19-7-3-6-18(8-9-19)13-4-5-17-14(16)10-13/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 133447766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).