acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane

C21H38N4O3 — CID 143895737

IUPACacetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane
SMILESC#C.CCCCC.COc1ccc(NCC(=O)N2CCCC2C)cn1.NCO
InChIInChI=1S/C13H19N3O2.C5H12.C2H2.CH5NO/c1-10-4-3-7-16(10)13(17)9-14-11-5-6-12(18-2)15-8-11;1-3-5-4-2;1-2;2-1-3/h5-6,8,10,14H,3-4,7,9H2,1-2H3;3-5H2,1-2H3;1-2H;3H,1-2H2
InChIKeyVBZNUCGPPUNQDH-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.85
Rot. Bonds6

About acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane

acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane (PubChem CID 143895737) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane.

Molecular Properties

Compound Nameacetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane
PubChem CID143895737
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Nameacetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane
SMILESC#C.CCCCC.COc1ccc(NCC(=O)N2CCCC2C)cn1.NCO
InChIInChI=1S/C13H19N3O2.C5H12.C2H2.CH5NO/c1-10-4-3-7-16(10)13(17)9-14-11-5-6-12(18-2)15-8-11;1-3-5-4-2;1-2;2-1-3/h5-6,8,10,14H,3-4,7,9H2,1-2H3;3-5H2,1-2H3;1-2H;3H,1-2H2
InChIKeyVBZNUCGPPUNQDH-UHFFFAOYSA-N
XLogP2.85
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane?
The IUPAC name of acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane (CID 143895737) is acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane.
What is the SMILES notation for acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane?
The canonical SMILES for acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane is C#C.CCCCC.COc1ccc(NCC(=O)N2CCCC2C)cn1.NCO.
What is the InChIKey of acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane?
The InChIKey is VBZNUCGPPUNQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C5H12.C2H2.CH5NO/c1-10-4-3-7-16(10)13(17)9-14-11-5-6-12(18-2)15-8-11;1-3-5-4-2;1-2;2-1-3/h5-6,8,10,14H,3-4,7,9H2,1-2H3;3-5H2,1-2H3;1-2H;3H,1-2H2.
What are the key properties of acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane?
acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane has a molecular weight of 394.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;aminomethanol;2-[(6-methoxy-3-pyridinyl)amino]-1-(2-methylpyrrolidin-1-yl)ethanone;pentane is sourced from PubChem (CID 143895737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).