formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

C19H31N5O4 — CID 154907091

IUPACformic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
SMILESCc1nc2ccc(CNC(C)CN3CCN(C)CC3)cc2[nH]1.O=CO.O=CO
InChIInChI=1S/C17H27N5.2CH2O2/c1-13(12-22-8-6-21(3)7-9-22)18-11-15-4-5-16-17(10-15)20-14(2)19-16;2*2-1-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3,(H,19,20);2*1H,(H,2,3)
InChIKeyPVLPLSYOTBFERE-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.00
Rot. Bonds5

About formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine

formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine (PubChem CID 154907091) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine.

Molecular Properties

Compound Nameformic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
PubChem CID154907091
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Nameformic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
SMILESCc1nc2ccc(CNC(C)CN3CCN(C)CC3)cc2[nH]1.O=CO.O=CO
InChIInChI=1S/C17H27N5.2CH2O2/c1-13(12-22-8-6-21(3)7-9-22)18-11-15-4-5-16-17(10-15)20-14(2)19-16;2*2-1-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3,(H,19,20);2*1H,(H,2,3)
InChIKeyPVLPLSYOTBFERE-UHFFFAOYSA-N
XLogP1.00
TPSA121.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The IUPAC name of formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine (CID 154907091) is formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine.
What is the SMILES notation for formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The canonical SMILES for formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine is Cc1nc2ccc(CNC(C)CN3CCN(C)CC3)cc2[nH]1.O=CO.O=CO.
What is the InChIKey of formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
The InChIKey is PVLPLSYOTBFERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.2CH2O2/c1-13(12-22-8-6-21(3)7-9-22)18-11-15-4-5-16-17(10-15)20-14(2)19-16;2*2-1-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3,(H,19,20);2*1H,(H,2,3).
What are the key properties of formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine?
formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine has a molecular weight of 393.49 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine is sourced from PubChem (CID 154907091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).