ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline

C29H45N5 — CID 143187016

IUPACethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline
SMILESCC.CNCc1nc2ccccc2n1CC1CCCN(C(C)C)C1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C18H28N4.C9H11N.C2H6/c1-14(2)21-10-6-7-15(12-21)13-22-17-9-5-4-8-16(17)20-18(22)11-19-3;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,8-9,14-15,19H,6-7,10-13H2,1-3H3;3,5,7H,1-2,4,6H2;1-2H3
InChIKeyJUFMIKIYLZTWJM-UHFFFAOYSA-N
MW463.71 g/mol
LogP5.86
Rot. Bonds5

About ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline

ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline (PubChem CID 143187016) has the molecular formula C29H45N5 and a molecular weight of 463.71 g/mol. Its IUPAC name is ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Nameethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline
PubChem CID143187016
Molecular FormulaC29H45N5
Molecular Weight463.71 g/mol
Exact Mass463.37
IUPAC Nameethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline
SMILESCC.CNCc1nc2ccccc2n1CC1CCCN(C(C)C)C1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C18H28N4.C9H11N.C2H6/c1-14(2)21-10-6-7-15(12-21)13-22-17-9-5-4-8-16(17)20-18(22)11-19-3;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,8-9,14-15,19H,6-7,10-13H2,1-3H3;3,5,7H,1-2,4,6H2;1-2H3
InChIKeyJUFMIKIYLZTWJM-UHFFFAOYSA-N
XLogP5.86
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The IUPAC name of ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline (CID 143187016) is ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline is CC.CNCc1nc2ccccc2n1CC1CCCN(C(C)C)C1.c1cnc2c(c1)CCCC2.
What is the InChIKey of ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline?
The InChIKey is JUFMIKIYLZTWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.C9H11N.C2H6/c1-14(2)21-10-6-7-15(12-21)13-22-17-9-5-4-8-16(17)20-18(22)11-19-3;1-2-6-9-8(4-1)5-3-7-10-9;1-2/h4-5,8-9,14-15,19H,6-7,10-13H2,1-3H3;3,5,7H,1-2,4,6H2;1-2H3.
What are the key properties of ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline?
ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline has a molecular weight of 463.71 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-[1-[(1-propan-2-ylpiperidin-3-yl)methyl]benzimidazol-2-yl]methanamine;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 143187016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).