tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate

C17H35N3O2 — CID 103821611

IUPACtert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
SMILESCC1CCCCN1CCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O2/c1-15-9-5-6-13-20(15)14-8-11-18-10-7-12-19-16(21)22-17(2,3)4/h15,18H,5-14H2,1-4H3,(H,19,21)
InChIKeyPVFOVDNZHLCHGH-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.76
Rot. Bonds8

About tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate

tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate (PubChem CID 103821611) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
PubChem CID103821611
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Nametert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
SMILESCC1CCCCN1CCCNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H35N3O2/c1-15-9-5-6-13-20(15)14-8-11-18-10-7-12-19-16(21)22-17(2,3)4/h15,18H,5-14H2,1-4H3,(H,19,21)
InChIKeyPVFOVDNZHLCHGH-UHFFFAOYSA-N
XLogP2.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886138
methyl 3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
CID 43174199
methyl 2,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)propylamino]propanoate
CID 79629128
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
4,4-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pentan-1-amine
CID 114209368
2-amino-2-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 119834613
2-methyl-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]propanoic acid
CID 61265357
(2S)-2-amino-3,3-dimethyl-N-[3-(2-methylpiperidin-1-yl)propyl]butanamide
CID 61148247
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-(cyclopentylmethylamino)propyl]carbamate;hydrochloride
CID 119031291
tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate (CID 103821611) is tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate is CC1CCCCN1CCCNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate?
The InChIKey is PVFOVDNZHLCHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-15-9-5-6-13-20(15)14-8-11-18-10-7-12-19-16(21)22-17(2,3)4/h15,18H,5-14H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate?
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate has a molecular weight of 313.49 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate is sourced from PubChem (CID 103821611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).