tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate

C18H36N2O3 — CID 103724545

IUPACtert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
SMILESCOCC(C)NC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-14(19-15(2)13-22-6)12-16-10-8-7-9-11-20(16)17(21)23-18(3,4)5/h14-16,19H,7-13H2,1-6H3
InChIKeySMKMEYNJAKGRKC-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate

tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate (PubChem CID 103724545) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
PubChem CID103724545
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Nametert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate
SMILESCOCC(C)NC(C)CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H36N2O3/c1-14(19-15(2)13-22-6)12-16-10-8-7-9-11-20(16)17(21)23-18(3,4)5/h14-16,19H,7-13H2,1-6H3
InChIKeySMKMEYNJAKGRKC-UHFFFAOYSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 2-[2-[1-(dimethylamino)propan-2-ylamino]propyl]piperidine-1-carboxylate
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tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(but-3-yn-2-ylamino)propyl]piperidine-1-carboxylate
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tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
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tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
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tert-butyl 2-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate (CID 103724545) is tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate is COCC(C)NC(C)CC1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate?
The InChIKey is SMKMEYNJAKGRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-14(19-15(2)13-22-6)12-16-10-8-7-9-11-20(16)17(21)23-18(3,4)5/h14-16,19H,7-13H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate?
tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-methoxypropan-2-ylamino)propyl]azepane-1-carboxylate is sourced from PubChem (CID 103724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).