1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine

C27H36N4O2 — CID 59837389

IUPAC1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine
SMILESCn1c(NCC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc2ccccc21
InChIInChI=1S/C27H36N4O2/c1-30-25-8-3-2-7-24(25)29-26(30)28-21-27(13-19-32-20-14-27)22-9-11-23(12-10-22)33-18-6-17-31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,29)
InChIKeyRKRUGRFQMMFERN-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.60
Rot. Bonds9

About 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine

1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine (PubChem CID 59837389) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine
PubChem CID59837389
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine
SMILESCn1c(NCC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc2ccccc21
InChIInChI=1S/C27H36N4O2/c1-30-25-8-3-2-7-24(25)29-26(30)28-21-27(13-19-32-20-14-27)22-9-11-23(12-10-22)33-18-6-17-31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,29)
InChIKeyRKRUGRFQMMFERN-UHFFFAOYSA-N
XLogP4.60
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazole
CID 59837497
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]morpholine
CID 11545550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine
CID 11515488
N-methyl-4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 90860071
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethanamine
CID 11653402
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]piperazine
CID 59837542
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclopentanamine
CID 68577910
N,N,N'-trimethyl-N'-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]ethane-1,2-diamine
CID 68576692
N,N-dimethyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methanamine;N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]oxan-4-amine
CID 158206148
N-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]cyclohexanamine
CID 68576619
4-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1,4-thiazinane 1-oxide
CID 59837402
ethyl 4-[[4-[4-[3-(azepan-1-yl)propoxy]phenyl]oxan-4-yl]methyl]piperazine-1-carboxylate
CID 143132641

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine?
The IUPAC name of 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine (CID 59837389) is 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine?
The canonical SMILES for 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine is Cn1c(NCC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc2ccccc21.
What is the InChIKey of 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine?
The InChIKey is RKRUGRFQMMFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-30-25-8-3-2-7-24(25)29-26(30)28-21-27(13-19-32-20-14-27)22-9-11-23(12-10-22)33-18-6-17-31-15-4-5-16-31/h2-3,7-12H,4-6,13-21H2,1H3,(H,28,29).
What are the key properties of 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine?
1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine has a molecular weight of 448.61 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 59837389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).