tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate

C15H29N5O3 — CID 103389364

IUPACtert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCc1nncn1C
InChIInChI=1S/C15H29N5O3/c1-15(2,3)23-14(21)16-8-6-7-12(10-22-5)17-9-13-19-18-11-20(13)4/h11-12,17H,6-10H2,1-5H3,(H,16,21)
InChIKeyKWMWXABOZGLLPY-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.22
Rot. Bonds9

About tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate

tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate (PubChem CID 103389364) has the molecular formula C15H29N5O3 and a molecular weight of 327.43 g/mol. Its IUPAC name is tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
PubChem CID103389364
Molecular FormulaC15H29N5O3
Molecular Weight327.43 g/mol
Exact Mass327.23
IUPAC Nametert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCc1nncn1C
InChIInChI=1S/C15H29N5O3/c1-15(2,3)23-14(21)16-8-6-7-12(10-22-5)17-9-13-19-18-11-20(13)4/h11-12,17H,6-10H2,1-5H3,(H,16,21)
InChIKeyKWMWXABOZGLLPY-UHFFFAOYSA-N
XLogP1.22
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
CID 115709297
tert-butyl N-[5-methoxy-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pentyl]carbamate
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tert-butyl N-[5-methoxy-4-(pyridin-2-ylmethylamino)pentyl]carbamate
CID 103387291
tert-butyl N-[5-methoxy-4-(1,2-oxazol-5-ylmethylamino)pentyl]carbamate
CID 106415302
tert-butyl N-[5-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pentyl]carbamate
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tert-butyl N-[4-(furan-2-ylmethylamino)-5-methoxypentyl]carbamate
CID 103386932
tert-butyl N-[5-methoxy-4-(2-methylpropylamino)pentyl]carbamate
CID 103386975
tert-butyl N-[4-[(2-hydroxy-2-methylpropyl)amino]-5-methoxypentyl]carbamate
CID 103390147
tert-butyl N-[4-[(5-amino-5-oxopentyl)amino]-5-methoxypentyl]carbamate
CID 106234166
tert-butyl N-[5-methoxy-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pentyl]carbamate
CID 106380121
tert-butyl N-[5-methoxy-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentyl]carbamate
CID 103387888
tert-butyl N-[4-(2,3-dimethylbutylamino)-5-methoxypentyl]carbamate
CID 103390094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate (CID 103389364) is tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCc1nncn1C.
What is the InChIKey of tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate?
The InChIKey is KWMWXABOZGLLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O3/c1-15(2,3)23-14(21)16-8-6-7-12(10-22-5)17-9-13-19-18-11-20(13)4/h11-12,17H,6-10H2,1-5H3,(H,16,21).
What are the key properties of tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate?
tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate has a molecular weight of 327.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate is sourced from PubChem (CID 103389364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).