4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile

C27H35N3O — CID 71777747

IUPAC4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([C@@](N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1
InChIKeyAUWUGRCKTQSGJY-HHHXNRCGSA-N
MW417.60 g/mol
LogP5.08
Rot. Bonds8

About 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile

4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 71777747) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID71777747
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([C@@](N)(c3ccccc3)C3CCCC3)CC2)cc1
InChIInChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1
InChIKeyAUWUGRCKTQSGJY-HHHXNRCGSA-N
XLogP5.08
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile (CID 71777747) is 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC([C@@](N)(c3ccccc3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is AUWUGRCKTQSGJY-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N3O/c28-21-22-11-13-26(14-12-22)31-20-6-17-30-18-15-25(16-19-30)27(29,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25H,4-6,9-10,15-20,29H2/t27-/m1/s1.
What are the key properties of 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 417.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(R)-amino-cyclopentyl-phenylmethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 71777747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).